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PUBCHEM-ZINC05820100

 MMsINC code: MMs03399122
Type: Ionized
Formula: C20H33O6-
SMILES:   OC1CC(O)C(CCC(=O)CCCCC)C1CC(=O)CCCCC(=O)[O-]
InChI:   InChI=1/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h16-19,23-24H,2-13H2,1H3,(H,25,26)/p-1/t16-,17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.478 g/mol  logS: -2.4955  SlogP: 1.5434  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0240466  Sterimol/B1: 2.83837  Sterimol/B2: 3.29285  Sterimol/B3: 4.10749
  Sterimol/B4: 8.76811  Sterimol/L: 23.0083 
 
 Surface and Volume Properties
  Accessible surface: 714.479  Positive charged surface: 510.475  Negative charged surface: 204.004  Volume: 375.625
  Hydrophobic surface: 477.157  Hydrophilic surface: 237.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs03399121
PUBCHEM-ZINC05820100