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PUBCHEM-ZINC05956633

 MMsINC code: MMs03459784
Type: Neutral
Formula: C10H13NO
SMILES:   O=Nc1c(cccc1CC)CC
InChI:   InChI=1/C10H13NO/c1-3-8-6-5-7-9(4-2)10(8)11-12/h5-7H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -3.1932  SlogP: 3.20924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102309  Sterimol/B1: 2.24494  Sterimol/B2: 3.22028  Sterimol/B3: 3.39876
  Sterimol/B4: 5.78682  Sterimol/L: 11.2036 
 
 Surface and Volume Properties
  Accessible surface: 366.428  Positive charged surface: 220.331  Negative charged surface: 146.097  Volume: 172.125
  Hydrophobic surface: 317.822  Hydrophilic surface: 48.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.