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OAKWOOD-ZINC02572715

 MMsINC code: MMs02546451
Type: Neutral
Formula: C12H23NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)C)CC(O)=O
InChI:   InChI=1/C12H23NO4/c1-8(2)6-9(7-10(14)15)13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=19.3899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -2.25874  SlogP: 2.4005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120603  Sterimol/B1: 1.97058  Sterimol/B2: 3.28823  Sterimol/B3: 4.88819
  Sterimol/B4: 7.59899  Sterimol/L: 13.2339 
 
 Surface and Volume Properties
  Accessible surface: 498.394  Positive charged surface: 341.094  Negative charged surface: 157.3  Volume: 252.875
  Hydrophobic surface: 285.411  Hydrophilic surface: 212.983
 
 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


MMs02546452
OAKWOOD-ZINC02572715