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PUBCHEM-ZINC03874475

 MMsINC code: MMs03082399
Type: Neutral
Formula: C20H23NO4
SMILES:   O1C2C34CCN(C(Cc5c3c1c(O)cc5)C4(O)CCC2=O)CC1CC1
InChI:   InChI=1/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -2.42872  SlogP: 1.52537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234854  Sterimol/B1: 2.81844  Sterimol/B2: 3.37315  Sterimol/B3: 5.42408
  Sterimol/B4: 7.7352  Sterimol/L: 13.0757 
 
 Surface and Volume Properties
  Accessible surface: 531.608  Positive charged surface: 356.769  Negative charged surface: 174.839  Volume: 316.5
  Hydrophobic surface: 354.144  Hydrophilic surface: 177.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03082400
PUBCHEM-ZINC03874475