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ENAMINE-ZINC06084355

 MMsINC code: MMs01654074
Type: Neutral
Formula: C17H19NO3
SMILES:   O(C(=O)CC1C2CC(C1)CC2)c1ccc(cc1OC)C#N
InChI:   InChI=1/C17H19NO3/c1-20-16-8-12(10-18)3-5-15(16)21-17(19)9-14-7-11-2-4-13(14)6-11/h3,5,8,11,13-14H,2,4,6-7,9H2,1H3/t11-,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.343 g/mol  logS: -5.22872  SlogP: 3.29858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769765  Sterimol/B1: 2.28023  Sterimol/B2: 2.83824  Sterimol/B3: 4.25095
  Sterimol/B4: 7.2402  Sterimol/L: 16.3304 
 
 Surface and Volume Properties
  Accessible surface: 541.014  Positive charged surface: 370.827  Negative charged surface: 170.187  Volume: 281.125
  Hydrophobic surface: 431.584  Hydrophilic surface: 109.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.