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PUBCHEM-ZINC05973016

 MMsINC code: MMs03468518
Type: Ionized
Formula: C15H25O4-
SMILES:   OC1C(CC(CC1C)C(=O)CCCCCC)C(=O)[O-]
InChI:   InChI=1/C15H26O4/c1-3-4-5-6-7-13(16)11-8-10(2)14(17)12(9-11)15(18)19/h10-12,14,17H,3-9H2,1-2H3,(H,18,19)/p-1/t10-,11+,12-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.361 g/mol  logS: -2.71453  SlogP: 1.299  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0649698  Sterimol/B1: 2.97993  Sterimol/B2: 4.01717  Sterimol/B3: 4.2854
  Sterimol/B4: 4.31539  Sterimol/L: 17.2102 
 
 Surface and Volume Properties
  Accessible surface: 528.011  Positive charged surface: 366.673  Negative charged surface: 161.339  Volume: 278
  Hydrophobic surface: 363.162  Hydrophilic surface: 164.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03468517
PUBCHEM-ZINC05973016