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CHEMDIV-ZINC00167473

 MMsINC code: MMs00835137
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3349 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: 0.168569  Sterimol/B1: 2.81383  Sterimol/B2: 2.86746  Sterimol/B3: 4.03022
  Sterimol/B4: 4.4322  Sterimol/L: 12.0423 
 
 Surface and Volume Properties
  Accessible surface: 378.665  Positive charged surface: 286.144  Negative charged surface: 92.5209  Volume: 186.125
  Hydrophobic surface: 335.802  Hydrophilic surface: 42.863
 
 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.