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PUBCHEM-ZINC03032978

 MMsINC code: MMs02983397
Type: Ionized
Formula: C13H24NO3-
SMILES:   O=C(NC(CCCCC(C)(C)C)CC(=O)[O-])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)/p-1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=10.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.339 g/mol  logS: -3.52898  SlogP: 1.2376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719498  Sterimol/B1: 2.43525  Sterimol/B2: 3.32315  Sterimol/B3: 3.35205
  Sterimol/B4: 7.12487  Sterimol/L: 14.8677 
 
 Surface and Volume Properties
  Accessible surface: 511.233  Positive charged surface: 346.248  Negative charged surface: 164.985  Volume: 257.875
  Hydrophobic surface: 345.635  Hydrophilic surface: 165.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02983396
PUBCHEM-ZINC03032978