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NCID-ZINC01610426

 MMsINC code: MMs02261249
Type: Ionized
Formula: C13H25O3-
SMILES:   OCCCCCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C13H26O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h14H,1-12H2,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.27142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.34 g/mol  logS: -3.73806  SlogP: 2.0197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018535  Sterimol/B1: 2.42903  Sterimol/B2: 2.46734  Sterimol/B3: 2.9514
  Sterimol/B4: 3.06556  Sterimol/L: 20.9793 
 
 Surface and Volume Properties
  Accessible surface: 546.672  Positive charged surface: 411.529  Negative charged surface: 135.143  Volume: 251.5
  Hydrophobic surface: 398.879  Hydrophilic surface: 147.793
 
 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:


MMs02261248
NCID-ZINC01610426