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NCID-ZINC05883215

 MMsINC code: MMs02509429
Type: Neutral
Formula: C19H23NO4
SMILES:   O(C)C1CC2C(CC1O)Cc1c3c2nccc3cc(OC)c1OC
InChI:   InChI=1/C19H23NO4/c1-22-15-9-12-11(7-14(15)21)6-13-17-10(4-5-20-18(12)17)8-16(23-2)19(13)24-3/h4-5,8,11-12,14-15,21H,6-7,9H2,1-3H3/t11-,12-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.396 g/mol  logS: -2.92057  SlogP: 2.67757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470942  Sterimol/B1: 3.37503  Sterimol/B2: 3.53213  Sterimol/B3: 5.87429
  Sterimol/B4: 5.89689  Sterimol/L: 16.9326 
 
 Surface and Volume Properties
  Accessible surface: 564.581  Positive charged surface: 468.619  Negative charged surface: 84.8682  Volume: 317
  Hydrophobic surface: 498.669  Hydrophilic surface: 65.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.