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CHEMBRIDGE-ZINC04986912

 MMsINC code: MMs00820183
Type: Neutral
Formula: C15H23NO
SMILES:   O(C)c1ccc(cc1)CCNC1CC(CC1)C
InChI:   InChI=1/C15H23NO/c1-12-3-6-14(11-12)16-10-9-13-4-7-15(17-2)8-5-13/h4-5,7-8,12,14,16H,3,6,9-11H2,1-2H3/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.70837  SlogP: 3.01587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510519  Sterimol/B1: 2.71061  Sterimol/B2: 3.09235  Sterimol/B3: 3.88767
  Sterimol/B4: 4.78558  Sterimol/L: 17.7363 
 
 Surface and Volume Properties
  Accessible surface: 517.23  Positive charged surface: 397.619  Negative charged surface: 119.61  Volume: 260.625
  Hydrophobic surface: 473.306  Hydrophilic surface: 43.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00820184
CHEMBRIDGE-ZINC04986912