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PUBCHEM-ZINC05973334

 MMsINC code: MMs03468859
Type: Ionized
Formula: C20H31O4-
SMILES:   OC1CCC(\C=C\C(O)CCCCC)=C1C\C=C/CCCC(=O)[O-]
InChI:   InChI=1/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,19,21-22H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.464 g/mol  logS: -4.07344  SlogP: 2.8016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461775  Sterimol/B1: 2.59914  Sterimol/B2: 4.44948  Sterimol/B3: 5.18488
  Sterimol/B4: 8.86296  Sterimol/L: 19.9319 
 
 Surface and Volume Properties
  Accessible surface: 706.567  Positive charged surface: 501.579  Negative charged surface: 204.988  Volume: 360.625
  Hydrophobic surface: 478.851  Hydrophilic surface: 227.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03468858
PUBCHEM-ZINC05973334