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PUBCHEM-ZINC05374982

 MMsINC code: MMs03250291
Type: Ionized
Formula: C20H32NO3-
SMILES:   O=C(NC1CCCCCCCCCCC1)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C20H33NO3/c22-19(17-14-10-11-15-18(17)20(23)24)21-16-12-8-6-4-2-1-3-5-7-9-13-16/h10-11,16-18H,1-9,12-15H2,(H,21,22)(H,23,24)/p-1/t17-,18+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.48 g/mol  logS: -4.51332  SlogP: 3.1082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167651  Sterimol/B1: 3.11128  Sterimol/B2: 4.08269  Sterimol/B3: 5.10984
  Sterimol/B4: 6.25601  Sterimol/L: 14.5926 
 
 Surface and Volume Properties
  Accessible surface: 560.425  Positive charged surface: 414.775  Negative charged surface: 145.65  Volume: 354.75
  Hydrophobic surface: 458.805  Hydrophilic surface: 101.62
 
 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:


MMs03250290
PUBCHEM-ZINC05374982