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AURORAFEINCHEMIE-ZINC04029792

MMsINC code: MMs00463634

Type: Ionized
Formula: C12H14NO4-
SMILES:   O1Cc2cc(C(=O)[O-])c(OC)nc2CC1(C)C
InChI:   InChI=1/C12H15NO4/c1-12(2)5-9-7(6-17-12)4-8(11(14)15)10(13-9)16-3/h4H,5-6H2,1-3H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.9204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.247 g/mol  logS: -1.82564  SlogP: 0.57137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983365  Sterimol/B1: 2.57363  Sterimol/B2: 3.50988  Sterimol/B3: 4.04978
  Sterimol/B4: 5.55329  Sterimol/L: 12.6305 
 
 Surface and Volume Properties
  Accessible surface: 443.534  Positive charged surface: 304.34  Negative charged surface: 139.193  Volume: 218.875
  Hydrophobic surface: 289.283  Hydrophilic surface: 154.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs00463633
AURORAFEINCHEMIE-ZINC04029792