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ENAMINE-ZINC06085879

 MMsINC code: MMs01654888
Type: Neutral
Formula: C25H29NO4
SMILES:   O(C)c1cc(ccc1OC)CCNCC(O)COc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H29NO4/c1-28-24-13-8-19(16-25(24)29-2)14-15-26-17-22(27)18-30-23-11-9-21(10-12-23)20-6-4-3-5-7-20/h3-13,16,22,26-27H,14-15,17-18H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -5.35617  SlogP: 3.94277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420018  Sterimol/B1: 2.16351  Sterimol/B2: 3.31292  Sterimol/B3: 6.34002
  Sterimol/B4: 7.28618  Sterimol/L: 24.7944 
 
 Surface and Volume Properties
  Accessible surface: 770.713  Positive charged surface: 526.825  Negative charged surface: 234.398  Volume: 415.375
  Hydrophobic surface: 686.808  Hydrophilic surface: 83.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01654889
ENAMINE-ZINC06085879