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PUBCHEM-ZINC06500080

 MMsINC code: MMs03769541
Type: Ionized
Formula: C12H18NO4-
SMILES:   O1C2CCC1C(C(=O)[O-])C2C(=O)NC(CC)C
InChI:   InChI=1/C12H19NO4/c1-3-6(2)13-11(14)9-7-4-5-8(17-7)10(9)12(15)16/h6-10H,3-5H2,1-2H3,(H,13,14)(H,15,16)/p-1/t6-,7+,8-,9+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=20.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.279 g/mol  logS: -1.23241  SlogP: -0.5554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101382  Sterimol/B1: 2.28023  Sterimol/B2: 2.91837  Sterimol/B3: 3.85546
  Sterimol/B4: 6.36234  Sterimol/L: 12.2087 
 
 Surface and Volume Properties
  Accessible surface: 452.745  Positive charged surface: 287.402  Negative charged surface: 165.343  Volume: 228.875
  Hydrophobic surface: 276.486  Hydrophilic surface: 176.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03769540
PUBCHEM-ZINC06500080