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CHEMDIV-ZINC00478056

 MMsINC code: MMs00853864
Type: Ionized
Formula: C14H22NO3-
SMILES:   O=C(N1CCC(CC1)C)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C14H23NO3/c1-10-6-8-15(9-7-10)13(16)11-4-2-3-5-12(11)14(17)18/h10-12H,2-9H2,1H3,(H,17,18)/p-1/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=20.4814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -2.27856  SlogP: 0.8012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14228  Sterimol/B1: 2.33718  Sterimol/B2: 4.35243  Sterimol/B3: 4.97852
  Sterimol/B4: 5.15036  Sterimol/L: 13.7387 
 
 Surface and Volume Properties
  Accessible surface: 471.708  Positive charged surface: 343.485  Negative charged surface: 128.223  Volume: 252.75
  Hydrophobic surface: 361.713  Hydrophilic surface: 109.995
 
 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:


MMs00853863
CHEMDIV-ZINC00478056