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PUBCHEM-ZINC05857525

 MMsINC code: MMs03420508
Type: Neutral
Formula: C20H23NO4
SMILES:   O1C2C34C(C(N(CC3)C)Cc3c4c1c(OC)cc3)C=CC2OC(=O)C
InChI:   InChI=1/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3/t13-,14+,16-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -2.67767  SlogP: 2.07187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215971  Sterimol/B1: 3.17209  Sterimol/B2: 3.81653  Sterimol/B3: 5.06629
  Sterimol/B4: 6.399  Sterimol/L: 13.4466 
 
 Surface and Volume Properties
  Accessible surface: 517.834  Positive charged surface: 397.168  Negative charged surface: 120.666  Volume: 318.125
  Hydrophobic surface: 438.187  Hydrophilic surface: 79.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03420509
PUBCHEM-ZINC05857525