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ASINEX-ZINC00845395

 MMsINC code: MMs00189702
Type: Neutral
Formula: C10H9NO3
SMILES:   Oc1cc2c([nH]c(C)c2C(O)=O)cc1
InChI:   InChI=1/C10H9NO3/c1-5-9(10(13)14)7-4-6(12)2-3-8(7)11-5/h2-4,11-12H,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -1.59562  SlogP: 1.88012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038734  Sterimol/B1: 2.85464  Sterimol/B2: 2.8819  Sterimol/B3: 3.14247
  Sterimol/B4: 5.59321  Sterimol/L: 10.7127 
 
 Surface and Volume Properties
  Accessible surface: 383.608  Positive charged surface: 207.93  Negative charged surface: 170.142  Volume: 174.125
  Hydrophobic surface: 214.945  Hydrophilic surface: 168.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00189703
ASINEX-ZINC00845395