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ASINEX-ZINC04231703

 MMsINC code: MMs00320989
Type: Ionized
Formula: C12H12NO3-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.232 g/mol  logS: -2.16241  SlogP: 1.21802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230988  Sterimol/B1: 2.10316  Sterimol/B2: 2.3943  Sterimol/B3: 2.4492
  Sterimol/B4: 7.23234  Sterimol/L: 13.2382 
 
 Surface and Volume Properties
  Accessible surface: 413.194  Positive charged surface: 264.099  Negative charged surface: 143.694  Volume: 210
  Hydrophobic surface: 327.509  Hydrophilic surface: 85.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00320988
ASINEX-ZINC04231703