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PUBCHEM-ZINC03155129

 MMsINC code: MMs03002309
Type: Neutral
Formula: C11H13NO6
SMILES:   o1cccc1C(=O)NC(CCCC(O)=O)C(O)=O
InChI:   InChI=1/C11H13NO6/c13-9(14)5-1-3-7(11(16)17)12-10(15)8-4-2-6-18-8/h2,4,6-7H,1,3,5H2,(H,12,15)(H,13,14)(H,16,17)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=21.3619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.226 g/mol  logS: -1.55972  SlogP: 0.7175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795999  Sterimol/B1: 3.27097  Sterimol/B2: 3.28037  Sterimol/B3: 3.32269
  Sterimol/B4: 7.69867  Sterimol/L: 13.9246 
 
 Surface and Volume Properties
  Accessible surface: 476.756  Positive charged surface: 268.313  Negative charged surface: 208.443  Volume: 221
  Hydrophobic surface: 247.009  Hydrophilic surface: 229.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03002310
PUBCHEM-ZINC03155129