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ASINEX-ZINC04231703

 MMsINC code: MMs00320988
Type: Neutral
Formula: C12H13NO3
SMILES:   O(C)c1cc2c(n(C)c(C(O)=O)c2C)cc1
InChI:   InChI=1/C12H13NO3/c1-7-9-6-8(16-3)4-5-10(9)13(2)11(7)12(14)15/h4-6H,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -1.90196  SlogP: 2.55272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183105  Sterimol/B1: 2.04873  Sterimol/B2: 2.51156  Sterimol/B3: 2.5122
  Sterimol/B4: 7.20708  Sterimol/L: 13.8413 
 
 Surface and Volume Properties
  Accessible surface: 419.188  Positive charged surface: 292.426  Negative charged surface: 121.36  Volume: 212.625
  Hydrophobic surface: 322.996  Hydrophilic surface: 96.192
 
 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


MMs00320989
ASINEX-ZINC04231703