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ACROSORGANICS-ZINC02504699

 MMsINC code: MMs00013682
Type: Neutral
Formula: C11H15NO
SMILES:   O=C=NC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C11H15NO/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2/t8-,9+,10-,11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -2.31781  SlogP: 2.291  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.557674  Sterimol/B1: 2.38478  Sterimol/B2: 3.51911  Sterimol/B3: 4.32274
  Sterimol/B4: 4.87662  Sterimol/L: 10.1702 
 
 Surface and Volume Properties
  Accessible surface: 350.519  Positive charged surface: 259.544  Negative charged surface: 90.9744  Volume: 180.875
  Hydrophobic surface: 267.502  Hydrophilic surface: 83.017
 
 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.