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APOLLO-ZINC02382646

MMsINC code: MMs00051864

Type: Neutral
Formula: C9H9NO
SMILES:   OCc1c2c([nH]cc2)ccc1
InChI:   InChI=1/C9H9NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-5,10-11H,6H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.1896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.177 g/mol  logS: -1.4458  SlogP: 1.9266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175553  Sterimol/B1: 2.37394  Sterimol/B2: 2.37615  Sterimol/B3: 2.53789
  Sterimol/B4: 6.46058  Sterimol/L: 10.1946 
 
 Surface and Volume Properties
  Accessible surface: 334.081  Positive charged surface: 200.552  Negative charged surface: 127.685  Volume: 148.125
  Hydrophobic surface: 225.792  Hydrophilic surface: 108.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.