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ENAMINE-ZINC03262213

 MMsINC code: MMs01337417
Type: Neutral
Formula: C30H23ClN2O5
SMILES:   Clc1cc(cc(OCC)c1OCc1c2c(ccc1)cccc2)\C=C(\C(=O)Nc1cc(ccc1)C(O
)=O)/C#N
InChI:   InChI=1/C30H23ClN2O5/c1-2-37-27-15-19(13-23(17-32)29(34)33-24-11-6-9-21(16-24)30(35)36)14-26(31)28(27)38-18-22-10-5-8-20-7-3-4-12-25(20)22/h3-16H,2,18H2,1H3,(H,33,34)(H,35,36)/b23-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.976 g/mol  logS: -9.02509  SlogP: 6.98118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684217  Sterimol/B1: 2.44821  Sterimol/B2: 4.77582  Sterimol/B3: 5.17622
  Sterimol/B4: 9.32381  Sterimol/L: 23.4418 
 
 Surface and Volume Properties
  Accessible surface: 857.156  Positive charged surface: 447.753  Negative charged surface: 397.519  Volume: 482.5
  Hydrophobic surface: 642.094  Hydrophilic surface: 215.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01337418
ENAMINE-ZINC03262213