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NCID-ZINC04887346

 MMsINC code: MMs02412704
Type: Neutral
Formula: C20H23NO4
SMILES:   O1c2c3C45C(C(N(CC4)C)Cc3ccc2OC)C(OC(=O)C)C=CC15
InChI:   InChI=1/C20H23NO4/c1-11(22)24-14-6-7-16-20-8-9-21(2)13(18(14)20)10-12-4-5-15(23-3)19(25-16)17(12)20/h4-7,13-14,16,18H,8-10H2,1-3H3/t13-,14-,16-,18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -2.99752  SlogP: 2.07187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.426939  Sterimol/B1: 2.25757  Sterimol/B2: 2.41691  Sterimol/B3: 6.86389
  Sterimol/B4: 9.37586  Sterimol/L: 12.2727 
 
 Surface and Volume Properties
  Accessible surface: 535.438  Positive charged surface: 400.492  Negative charged surface: 134.946  Volume: 321.875
  Hydrophobic surface: 449.021  Hydrophilic surface: 86.417
 
 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


MMs02412705
NCID-ZINC04887346