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CHEMBRIDGE-ZINC02835859

 MMsINC code: MMs00722759
Type: Ionized
Formula: C10H18NO3-
SMILES:   O=C(NCCCCCC)CCC(=O)[O-]
InChI:   InChI=1/C10H19NO3/c1-2-3-4-5-8-11-9(12)6-7-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.26288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: -1.85788  SlogP: 0.213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221812  Sterimol/B1: 2.37266  Sterimol/B2: 2.37485  Sterimol/B3: 3.18142
  Sterimol/B4: 4.08562  Sterimol/L: 17.7665 
 
 Surface and Volume Properties
  Accessible surface: 470.013  Positive charged surface: 326.927  Negative charged surface: 143.086  Volume: 208.75
  Hydrophobic surface: 299.925  Hydrophilic surface: 170.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00722758
CHEMBRIDGE-ZINC02835859