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CHEMBRIDGE-ZINC04179810

 MMsINC code: MMs00764897
Type: Ionized
Formula: C14H20NO4-
SMILES:   O1CCCC1CNC(=O)C1C2CC(CC2)C1C(=O)[O-]
InChI:   InChI=1/C14H21NO4/c16-13(15-7-10-2-1-5-19-10)11-8-3-4-9(6-8)12(11)14(17)18/h8-12H,1-7H2,(H,15,16)(H,17,18)/p-1/t8-,9+,10-,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=35.9346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.317 g/mol  logS: -2.22338  SlogP: -0.3062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950822  Sterimol/B1: 3.10407  Sterimol/B2: 3.76227  Sterimol/B3: 4.07356
  Sterimol/B4: 4.60094  Sterimol/L: 14.0126 
 
 Surface and Volume Properties
  Accessible surface: 482.177  Positive charged surface: 352.911  Negative charged surface: 129.266  Volume: 252.25
  Hydrophobic surface: 384.314  Hydrophilic surface: 97.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs00764896
CHEMBRIDGE-ZINC04179810