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PUBCHEM-ZINC02748702

 MMsINC code: MMs02916115
Type: Ionized
Formula: C14H22NO3-
SMILES:   O=C(N1CC(CCC1)C)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C14H23NO3/c1-10-5-4-8-15(9-10)13(16)11-6-2-3-7-12(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)=20.3523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -1.96511  SlogP: 0.8012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175254  Sterimol/B1: 2.10218  Sterimol/B2: 3.04639  Sterimol/B3: 4.73106
  Sterimol/B4: 6.66638  Sterimol/L: 12.3679 
 
 Surface and Volume Properties
  Accessible surface: 469.092  Positive charged surface: 341.663  Negative charged surface: 127.43  Volume: 256.75
  Hydrophobic surface: 359.927  Hydrophilic surface: 109.165
 
 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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Parent related molecule:


MMs02916114
PUBCHEM-ZINC02748702