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PUBCHEM-ZINC05828566

 MMsINC code: MMs03404018
Type: Ionized
Formula: C15H22NO3-
SMILES:   O=C(N1CCCCC1)C1C2CCC(CC2)C1C(=O)[O-]
InChI:   InChI=1/C15H23NO3/c17-14(16-8-2-1-3-9-16)12-10-4-6-11(7-5-10)13(12)15(18)19/h10-13H,1-9H2,(H,18,19)/p-1/t10-,11+,12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=33.8001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.345 g/mol  logS: -2.69174  SlogP: 0.8012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196726  Sterimol/B1: 3.73399  Sterimol/B2: 3.78688  Sterimol/B3: 4.34049
  Sterimol/B4: 4.42531  Sterimol/L: 12.4771 
 
 Surface and Volume Properties
  Accessible surface: 464.747  Positive charged surface: 340.794  Negative charged surface: 123.953  Volume: 261.875
  Hydrophobic surface: 376.683  Hydrophilic surface: 88.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03404017
PUBCHEM-ZINC05828566