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KEYORGANICS-ZINC02508458

 MMsINC code: MMs02110250
Type: Neutral
Formula: C10H7NO3
SMILES:   Oc1ncc(c2c1cccc2)C(O)=O
InChI:   InChI=1/C10H7NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h1-5H,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.17 g/mol  logS: -1.92333  SlogP: 1.6386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00552675  Sterimol/B1: 2.10075  Sterimol/B2: 2.25199  Sterimol/B3: 2.54902
  Sterimol/B4: 6.77523  Sterimol/L: 10.9041 
 
 Surface and Volume Properties
  Accessible surface: 351.921  Positive charged surface: 199.763  Negative charged surface: 141.087  Volume: 165.75
  Hydrophobic surface: 192.049  Hydrophilic surface: 159.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02110251
KEYORGANICS-ZINC02508458