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NCID-ZINC01570995

 MMsINC code: MMs02231208
Type: Ionized
Formula: C13H24NO3-
SMILES:   O=C(NC(CCC(CC(C)(C)C)C)C(=O)[O-])C
InChI:   InChI=1/C13H25NO3/c1-9(8-13(3,4)5)6-7-11(12(16)17)14-10(2)15/h9,11H,6-8H2,1-5H3,(H,14,15)(H,16,17)/p-1/t9-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=41.7796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.339 g/mol  logS: -4.16228  SlogP: 1.0935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136373  Sterimol/B1: 2.06784  Sterimol/B2: 4.14429  Sterimol/B3: 5.64604
  Sterimol/B4: 5.78616  Sterimol/L: 13.5246 
 
 Surface and Volume Properties
  Accessible surface: 503.079  Positive charged surface: 324.426  Negative charged surface: 178.653  Volume: 259.75
  Hydrophobic surface: 318.097  Hydrophilic surface: 184.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02231207
NCID-ZINC01570995