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PUBCHEM-ZINC05187938

 MMsINC code: MMs03221713
Type: Neutral
Formula: C10H15NO
SMILES:   O=NC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C10H15NO/c12-11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2/t7-,8+,9-,10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -2.84444  SlogP: 2.7216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.742992  Sterimol/B1: 2.41815  Sterimol/B2: 3.2647  Sterimol/B3: 4.51709
  Sterimol/B4: 4.88607  Sterimol/L: 9.20708 
 
 Surface and Volume Properties
  Accessible surface: 328.636  Positive charged surface: 229.814  Negative charged surface: 98.8224  Volume: 163.5
  Hydrophobic surface: 328.636  Hydrophilic surface: 0
 
 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.