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PUBCHEM-ZINC04614345

 MMsINC code: MMs03141677
Type: Ionized
Formula: C14H22NO3-
SMILES:   O=C(N1CCCCC1C)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C14H23NO3/c1-10-6-4-5-9-15(10)13(16)11-7-2-3-8-12(11)14(17)18/h10-12H,2-9H2,1H3,(H,17,18)/p-1/t10-,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=27.0769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -2.09055  SlogP: 0.9437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205535  Sterimol/B1: 2.1494  Sterimol/B2: 2.41865  Sterimol/B3: 5.65454
  Sterimol/B4: 6.43444  Sterimol/L: 12.5466 
 
 Surface and Volume Properties
  Accessible surface: 461.525  Positive charged surface: 336.561  Negative charged surface: 124.964  Volume: 254.125
  Hydrophobic surface: 365.704  Hydrophilic surface: 95.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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MMs03141676
PUBCHEM-ZINC04614345