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PUBCHEM-ZINC00998890

 MMsINC code: MMs02753020
Type: Ionized
Formula: C14H22NO3-
SMILES:   O=C(N1CCCCC1C)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C14H23NO3/c1-10-6-4-5-9-15(10)13(16)11-7-2-3-8-12(11)14(17)18/h10-12H,2-9H2,1H3,(H,17,18)/p-1/t10-,11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -2.09055  SlogP: 0.9437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124208  Sterimol/B1: 2.67769  Sterimol/B2: 2.77128  Sterimol/B3: 4.47088
  Sterimol/B4: 6.57255  Sterimol/L: 12.4199 
 
 Surface and Volume Properties
  Accessible surface: 461.299  Positive charged surface: 331.937  Negative charged surface: 129.362  Volume: 254.75
  Hydrophobic surface: 360.176  Hydrophilic surface: 101.123
 
 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:


MMs02753019
PUBCHEM-ZINC00998890