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NCID-ZINC06017845

 MMsINC code: MMs02517239
Type: Neutral
Formula: C20H23NO4
SMILES:   O1C2C34CCN(C(Cc5c3c1c(O)cc5)C4(O)C=CC2O)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/h3-6,11,14-15,18,22-24H,1-2,7-10H2/t14-,15-,18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -2.31696  SlogP: 1.09317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237159  Sterimol/B1: 3.06454  Sterimol/B2: 3.3138  Sterimol/B3: 5.14729
  Sterimol/B4: 7.60289  Sterimol/L: 13.3609 
 
 Surface and Volume Properties
  Accessible surface: 534.381  Positive charged surface: 385.812  Negative charged surface: 148.569  Volume: 317.625
  Hydrophobic surface: 341.308  Hydrophilic surface: 193.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02517240
NCID-ZINC06017845