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NCID-ZINC00398929

 MMsINC code: MMs02215970
Type: Neutral
Formula: C11H13NO
SMILES:   O=C1CCCCc2c1cc(N)cc2
InChI:   InChI=1/C11H13NO/c12-9-6-5-8-3-1-2-4-11(13)10(8)7-9/h5-7H,1-4,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.231 g/mol  logS: -2.5069  SlogP: 2.17787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906695  Sterimol/B1: 2.78713  Sterimol/B2: 3.0554  Sterimol/B3: 3.51819
  Sterimol/B4: 5.11145  Sterimol/L: 11.1319 
 
 Surface and Volume Properties
  Accessible surface: 368.962  Positive charged surface: 242.29  Negative charged surface: 126.672  Volume: 178.875
  Hydrophobic surface: 270.372  Hydrophilic surface: 98.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.