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PUBCHEM-ZINC02555024

 MMsINC code: MMs02900329
Type: Neutral
Formula: C12H23NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C12H23NO4/c1-8(2)7-9(10(14)16-6)13-11(15)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=41.9036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -2.78915  SlogP: 2.0988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993612  Sterimol/B1: 2.10852  Sterimol/B2: 2.93557  Sterimol/B3: 4.75668
  Sterimol/B4: 6.65719  Sterimol/L: 14.1075 
 
 Surface and Volume Properties
  Accessible surface: 502.16  Positive charged surface: 373.599  Negative charged surface: 128.561  Volume: 252.5
  Hydrophobic surface: 344.727  Hydrophilic surface: 157.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.