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CHEMBRIDGE-ZINC04197212

 MMsINC code: MMs00766056
Type: Neutral
Formula: C16H25NO3
SMILES:   OC(=O)CC12CC3(CC(C1)CC(C3)C2)C(NC(=O)C)C
InChI:   InChI=1/C16H25NO3/c1-10(17-11(2)18)16-6-12-3-13(7-16)5-15(4-12,9-16)8-14(19)20/h10,12-13H,3-9H2,1-2H3,(H,17,18)(H,19,20)/t10-,12-,13+,15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -3.25427  SlogP: 2.5723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146967  Sterimol/B1: 2.14547  Sterimol/B2: 3.3215  Sterimol/B3: 4.37566
  Sterimol/B4: 6.57594  Sterimol/L: 15.4208 
 
 Surface and Volume Properties
  Accessible surface: 485.746  Positive charged surface: 344.564  Negative charged surface: 141.182  Volume: 274
  Hydrophobic surface: 345.373  Hydrophilic surface: 140.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.