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MAYBRIDGE-ZINC04200683

 MMsINC code: MMs02162532
Type: Neutral
Formula: C10H7NO3
SMILES:   o1cncc1-c1cc(ccc1)C(O)=O
InChI:   InChI=1/C10H7NO3/c12-10(13)8-3-1-2-7(4-8)9-5-11-6-14-9/h1-6H,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.17 g/mol  logS: -2.56399  SlogP: 2.0398  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.16821e-07  Sterimol/B1: 2.098  Sterimol/B2: 2.09808  Sterimol/B3: 2.53824
  Sterimol/B4: 6.23084  Sterimol/L: 12.1071 
 
 Surface and Volume Properties
  Accessible surface: 369.482  Positive charged surface: 228.983  Negative charged surface: 140.499  Volume: 172.25
  Hydrophobic surface: 204.649  Hydrophilic surface: 164.833
 
 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


MMs02162533
MAYBRIDGE-ZINC04200683