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APOLLO-ZINC00036638

MMsINC code: MMs00042118

Type: Neutral
Formula: C10H9NO2
SMILES:   O(C(=O)c1[nH]c2c(c1)cccc2)C
InChI:   InChI=1/C10H9NO2/c1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h2-6,11H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=25.3093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.187 g/mol  logS: -2.20943  SlogP: 1.9545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00744295  Sterimol/B1: 2.37483  Sterimol/B2: 2.37527  Sterimol/B3: 3.67737
  Sterimol/B4: 4.23181  Sterimol/L: 12.7616 
 
 Surface and Volume Properties
  Accessible surface: 376.288  Positive charged surface: 229.671  Negative charged surface: 141.079  Volume: 168.625
  Hydrophobic surface: 304.08  Hydrophilic surface: 72.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.