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NCID-ZINC05538328

 MMsINC code: MMs02470910
Type: Neutral
Formula: C30H34N4O6
SMILES:   Oc1cc(ccc1O)\C=C(/C(=O)NCCCCCCCCCCNC(=O)\C(=C\c1cc(O)c(O)cc1
)\C#N)\C#N
InChI:   InChI=1/C30H34N4O6/c31-19-23(15-21-9-11-25(35)27(37)17-21)29(39)33-13-7-5-3-1-2-4-6-8-14-34-30(40)24(20-32)16-22-10-12-26(36)28(38)18-22/h9-12,15-18,35-38H,1-8,13-14H2,(H,33,39)(H,34,40)/b23-15+,24-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.624 g/mol  logS: -6.6772  SlogP: 4.37637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00854581  Sterimol/B1: 2.12458  Sterimol/B2: 3.11348  Sterimol/B3: 4.6919
  Sterimol/B4: 5.20594  Sterimol/L: 34.3775 
 
 Surface and Volume Properties
  Accessible surface: 987.414  Positive charged surface: 642.446  Negative charged surface: 344.968  Volume: 527.875
  Hydrophobic surface: 596.718  Hydrophilic surface: 390.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.