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OAKWOOD-ZINC04299153

 MMsINC code: MMs02552708
Type: Neutral
Formula: C12H23NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CCCC)CC(O)=O
InChI:   InChI=1/C12H23NO4/c1-5-6-7-9(8-10(14)15)13-11(16)17-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,16)(H,14,15)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=6.16845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -2.25874  SlogP: 2.5446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872123  Sterimol/B1: 2.06641  Sterimol/B2: 3.12945  Sterimol/B3: 3.62585
  Sterimol/B4: 9.43183  Sterimol/L: 13.2314 
 
 Surface and Volume Properties
  Accessible surface: 510.553  Positive charged surface: 360.933  Negative charged surface: 149.621  Volume: 252.25
  Hydrophobic surface: 313.545  Hydrophilic surface: 197.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02552709
OAKWOOD-ZINC04299153