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PUBCHEM-ZINC03032978

 MMsINC code: MMs02983396
Type: Neutral
Formula: C13H25NO3
SMILES:   OC(=O)CC(NC(=O)C)CCCCC(C)(C)C
InChI:   InChI=1/C13H25NO3/c1-10(15)14-11(9-12(16)17)7-5-6-8-13(2,3)4/h11H,5-9H2,1-4H3,(H,14,15)(H,16,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=22.8162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.347 g/mol  logS: -3.26853  SlogP: 2.5723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727141  Sterimol/B1: 2.29739  Sterimol/B2: 3.23957  Sterimol/B3: 3.48952
  Sterimol/B4: 7.23794  Sterimol/L: 15.4086 
 
 Surface and Volume Properties
  Accessible surface: 512.462  Positive charged surface: 358.913  Negative charged surface: 153.55  Volume: 259.25
  Hydrophobic surface: 337.352  Hydrophilic surface: 175.11
 
 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


MMs02983397
PUBCHEM-ZINC03032978