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PUBCHEM-ZINC06036959

 MMsINC code: MMs03506931
Type: Ionized
Formula: C13H16NO5-
SMILES:   O1CCCC1C=1CC2N(C(=O)C2C(O)C)C=1C(=O)[O-]
InChI:   InChI=1/C13H17NO5/c1-6(15)10-8-5-7(9-3-2-4-19-9)11(13(17)18)14(8)12(10)16/h6,8-10,15H,2-5H2,1H3,(H,17,18)/p-1/t6-,8-,9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=65.6959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.273 g/mol  logS: -1.25014  SlogP: -1.2191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733113  Sterimol/B1: 3.13234  Sterimol/B2: 3.17971  Sterimol/B3: 4.05
  Sterimol/B4: 5.45276  Sterimol/L: 13.5848 
 
 Surface and Volume Properties
  Accessible surface: 467.931  Positive charged surface: 278.052  Negative charged surface: 162.413  Volume: 241.125
  Hydrophobic surface: 278.718  Hydrophilic surface: 189.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03506930
PUBCHEM-ZINC06036959