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ACROSORGANICS-ZINC01640071

 MMsINC code: MMs00010048
Type: Neutral
Formula: C9H17NO4
SMILES:   O(C(C)(C)C)C(=O)NCCCC(O)=O
InChI:   InChI=1/C9H17NO4/c1-9(2,3)14-8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)

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Potential Energy
Epot(MMFF94)=2.7075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -0.90109  SlogP: 1.3759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583429  Sterimol/B1: 2.27821  Sterimol/B2: 2.37472  Sterimol/B3: 4.05845
  Sterimol/B4: 4.87452  Sterimol/L: 15.3818 
 
 Surface and Volume Properties
  Accessible surface: 442.955  Positive charged surface: 308.169  Negative charged surface: 134.786  Volume: 198.25
  Hydrophobic surface: 238.545  Hydrophilic surface: 204.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00010049
ACROSORGANICS-ZINC01640071