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CHEMBRIDGE-ZINC04985810

 MMsINC code: MMs00819694
Type: Neutral
Formula: C16H23NO2
SMILES:   O(C(=O)c1ccc(cc1)CN1CC(CC(C1)C)C)C
InChI:   InChI=1/C16H23NO2/c1-12-8-13(2)10-17(9-12)11-14-4-6-15(7-5-14)16(18)19-3/h4-7,12-13H,8-11H2,1-3H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -2.79575  SlogP: 3.2175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115705  Sterimol/B1: 1.969  Sterimol/B2: 3.55079  Sterimol/B3: 4.44503
  Sterimol/B4: 6.80077  Sterimol/L: 15.1547 
 
 Surface and Volume Properties
  Accessible surface: 522.715  Positive charged surface: 394.888  Negative charged surface: 127.827  Volume: 275.625
  Hydrophobic surface: 437.207  Hydrophilic surface: 85.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00819695
CHEMBRIDGE-ZINC04985810