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PUBCHEM-ZINC04690274

 MMsINC code: MMs03157262
Type: Ionized
Formula: C11H18NO4-
SMILES:   O(CC(=O)N1CC(CC(C1)C)C)CC(=O)[O-]
InChI:   InChI=1/C11H19NO4/c1-8-3-9(2)5-12(4-8)10(13)6-16-7-11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)/p-1/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=54.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -1.21374  SlogP: -0.7426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114268  Sterimol/B1: 2.15617  Sterimol/B2: 3.0781  Sterimol/B3: 3.96648
  Sterimol/B4: 7.03739  Sterimol/L: 13.4536 
 
 Surface and Volume Properties
  Accessible surface: 458.241  Positive charged surface: 306.493  Negative charged surface: 151.748  Volume: 223.5
  Hydrophobic surface: 278.499  Hydrophilic surface: 179.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03157261
PUBCHEM-ZINC04690274