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ASINEX-ZINC00264599

 MMsINC code: MMs00102676
Type: Neutral
Formula: C10H9NO3
SMILES:   O(C)C=1C(=O)Nc2c(cccc2)C=1O
InChI:   InChI=1/C10H9NO3/c1-14-9-8(12)6-4-2-3-5-7(6)11-10(9)13/h2-5H,1H3,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -1.97568  SlogP: 1.5117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272981  Sterimol/B1: 2.37922  Sterimol/B2: 2.9845  Sterimol/B3: 3.99928
  Sterimol/B4: 4.07677  Sterimol/L: 12.1726 
 
 Surface and Volume Properties
  Accessible surface: 365.607  Positive charged surface: 243.607  Negative charged surface: 122  Volume: 174
  Hydrophobic surface: 260.57  Hydrophilic surface: 105.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.