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IBS-ZINC02310382

 MMsINC code: MMs01829316
Type: Ionized
Formula: C19H24O4P2-2
SMILES:   P(=O)([O-])(CCc1ccccc1)CCCP(=O)([O-])CCc1ccccc1
InChI:   InChI=1/C19H26O4P2/c20-24(21,16-12-18-8-3-1-4-9-18)14-7-15-25(22,23)17-13-19-10-5-2-6-11-19/h1-6,8-11H,7,12-17H2,(H,20,21)(H,22,23)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.345 g/mol  logS: -2.43629  SlogP: 0.99824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415759  Sterimol/B1: 2.30059  Sterimol/B2: 3.64224  Sterimol/B3: 3.64878
  Sterimol/B4: 6.5853  Sterimol/L: 21.0242 
 
 Surface and Volume Properties
  Accessible surface: 688  Positive charged surface: 373.561  Negative charged surface: 314.439  Volume: 363.375
  Hydrophobic surface: 560.45  Hydrophilic surface: 127.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs01829315
IBS-ZINC02310382