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CHEMBRIDGE-ZINC04985806

 MMsINC code: MMs00819692
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1145 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: 0.0943598  Sterimol/B1: 2.32507  Sterimol/B2: 2.59426  Sterimol/B3: 4.62809
  Sterimol/B4: 6.19047  Sterimol/L: 16.2733 
 
 Surface and Volume Properties
  Accessible surface: 520.745  Positive charged surface: 394.495  Negative charged surface: 126.25  Volume: 277.125
  Hydrophobic surface: 436.853  Hydrophilic surface: 83.892
 
 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


MMs00819693
CHEMBRIDGE-ZINC04985806