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CHEMBRIDGE-ZINC04827620

 MMsINC code: MMs00794245
Type: Ionized
Formula: C14H24NO3-
SMILES:   O=C(NC1CCCCC1)CCC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C14H25NO3/c1-10(2)12(14(17)18)8-9-13(16)15-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)/p-1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=13.1114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.35 g/mol  logS: -2.68836  SlogP: 1.2376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419079  Sterimol/B1: 1.969  Sterimol/B2: 2.82702  Sterimol/B3: 3.48024
  Sterimol/B4: 6.1045  Sterimol/L: 16.6024 
 
 Surface and Volume Properties
  Accessible surface: 523.233  Positive charged surface: 367.958  Negative charged surface: 155.274  Volume: 266.25
  Hydrophobic surface: 376.847  Hydrophilic surface: 146.386
 
 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:


MMs00794244
CHEMBRIDGE-ZINC04827620