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CHEMBRIDGE-ZINC00756979

 MMsINC code: MMs00643961
Type: Neutral
Formula: C14H21NO
SMILES:   Oc1cc(ccc1)CN(CC1CC1)CCC
InChI:   InChI=1/C14H21NO/c1-2-8-15(10-12-6-7-12)11-13-4-3-5-14(16)9-13/h3-5,9,12,16H,2,6-8,10-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.05207  SlogP: 3.2806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14841  Sterimol/B1: 2.04269  Sterimol/B2: 2.94155  Sterimol/B3: 4.09987
  Sterimol/B4: 9.08148  Sterimol/L: 12.7634 
 
 Surface and Volume Properties
  Accessible surface: 480.588  Positive charged surface: 334.054  Negative charged surface: 146.535  Volume: 246.25
  Hydrophobic surface: 363.634  Hydrophilic surface: 116.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00643962
CHEMBRIDGE-ZINC00756979