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CHEMDIV-ZINC00167470

 MMsINC code: MMs00835136
Type: Neutral
Formula: C11H15NO
SMILES:   OC1CCCCC1c1ncccc1
InChI:   InChI=1/C11H15NO/c13-11-7-2-1-5-9(11)10-6-3-4-8-12-10/h3-4,6,8-9,11,13H,1-2,5,7H2/t9-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -1.25608  SlogP: 2.1001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134476  Sterimol/B1: 2.20976  Sterimol/B2: 2.8149  Sterimol/B3: 3.95857
  Sterimol/B4: 5.21114  Sterimol/L: 12.0424 
 
 Surface and Volume Properties
  Accessible surface: 381.352  Positive charged surface: 283.039  Negative charged surface: 98.3123  Volume: 187
  Hydrophobic surface: 331.382  Hydrophilic surface: 49.97
 
 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: no related molecules available.