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PUBCHEM-ZINC04628320

 MMsINC code: MMs03142991
Type: Ionized
Formula: C13H20NO3-
SMILES:   O=C(NCCCCC)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C13H21NO3/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(16)17/h4-5,10-11H,2-3,6-9H2,1H3,(H,14,15)(H,16,17)/p-1/t10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.307 g/mol  logS: -1.51028  SlogP: 0.6251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074004  Sterimol/B1: 3.31839  Sterimol/B2: 3.63034  Sterimol/B3: 3.938
  Sterimol/B4: 5.30895  Sterimol/L: 14.6415 
 
 Surface and Volume Properties
  Accessible surface: 489.465  Positive charged surface: 341.027  Negative charged surface: 148.438  Volume: 242.875
  Hydrophobic surface: 345.707  Hydrophilic surface: 143.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03142990
PUBCHEM-ZINC04628320