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ACROSORGANICS-ZINC01529915

 MMsINC code: MMs00008897
Type: Ionized
Formula: C11H20NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=18.7716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.284 g/mol  logS: -2.63727  SlogP: 0.6757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150258  Sterimol/B1: 2.5585  Sterimol/B2: 2.56393  Sterimol/B3: 4.64489
  Sterimol/B4: 7.08961  Sterimol/L: 12.3989 
 
 Surface and Volume Properties
  Accessible surface: 466.581  Positive charged surface: 307.852  Negative charged surface: 158.729  Volume: 234.5
  Hydrophobic surface: 272.687  Hydrophilic surface: 193.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00008896
ACROSORGANICS-ZINC01529915