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PUBCHEM-ZINC01420808

 MMsINC code: MMs02804467
Type: Ionized
Formula: C12H20NO4-
SMILES:   O(C(C)(C)C)C(=O)N1CC(CCC1)CC(=O)[O-]
InChI:   InChI=1/C12H21NO4/c1-12(2,3)17-11(16)13-6-4-5-9(8-13)7-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=7.83552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.295 g/mol  logS: -1.48249  SlogP: 0.7735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10627  Sterimol/B1: 2.28977  Sterimol/B2: 3.76878  Sterimol/B3: 4.94628
  Sterimol/B4: 5.68186  Sterimol/L: 12.9523 
 
 Surface and Volume Properties
  Accessible surface: 476.556  Positive charged surface: 324.451  Negative charged surface: 152.105  Volume: 240.75
  Hydrophobic surface: 313.86  Hydrophilic surface: 162.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02804466
PUBCHEM-ZINC01420808