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ACROSORGANICS-ZINC01433118

 MMsINC code: MMs00008744
Type: Neutral
Formula: C11H19NO4
SMILES:   O(C(C)(C)C)C(=O)NC1CC(CC1)C(O)=O
InChI:   InChI=1/C11H19NO4/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=17.3221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.276 g/mol  logS: -1.32803  SlogP: 1.7644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700545  Sterimol/B1: 2.16805  Sterimol/B2: 2.63806  Sterimol/B3: 4.29467
  Sterimol/B4: 4.77195  Sterimol/L: 15.2557 
 
 Surface and Volume Properties
  Accessible surface: 468.776  Positive charged surface: 328.243  Negative charged surface: 140.533  Volume: 223.625
  Hydrophobic surface: 280.083  Hydrophilic surface: 188.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00008745
ACROSORGANICS-ZINC01433118