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PUBCHEM-ZINC04098081

 MMsINC code: MMs03090785
Type: Neutral
Formula: C19H25NO4
SMILES:   O(C)C1CC23N(CCC2=CC1O)CCc1cc(OC)c(OC)cc13
InChI:   InChI=1/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3/t15-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.412 g/mol  logS: -2.37784  SlogP: 2.17837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234608  Sterimol/B1: 3.88929  Sterimol/B2: 3.95129  Sterimol/B3: 4.06543
  Sterimol/B4: 7.71025  Sterimol/L: 13.3078 
 
 Surface and Volume Properties
  Accessible surface: 542.309  Positive charged surface: 462.361  Negative charged surface: 79.9485  Volume: 320.625
  Hydrophobic surface: 464.579  Hydrophilic surface: 77.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03090786
PUBCHEM-ZINC04098081