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ENAMINE-ZINC06540140

 MMsINC code: MMs01668944
Type: Neutral
Formula: C22H31NO3
SMILES:   O(C)c1ccc(OC)cc1CC(=O)NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H31NO3/c1-14(22-11-15-6-16(12-22)8-17(7-15)13-22)23-21(24)10-18-9-19(25-2)4-5-20(18)26-3/h4-5,9,14-17H,6-8,10-13H2,1-3H3,(H,23,24)/t14-,15-,16+,17-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.494 g/mol  logS: -5.73817  SlogP: 3.96737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677255  Sterimol/B1: 1.99259  Sterimol/B2: 2.9323  Sterimol/B3: 4.78421
  Sterimol/B4: 8.1308  Sterimol/L: 17.64 
 
 Surface and Volume Properties
  Accessible surface: 627.293  Positive charged surface: 503.106  Negative charged surface: 124.187  Volume: 363.25
  Hydrophobic surface: 573.749  Hydrophilic surface: 53.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.