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IBS-ZINC04837315

 MMsINC code: MMs01900366
Type: Neutral
Formula: C21H29O4P
SMILES:   P(OC)(OC)(=O)C1(O)C2CCCC1C1=C(CCCC1)C2c1ccccc1
InChI:   InChI=1/C21H29O4P/c1-24-26(23,25-2)21(22)18-13-8-14-19(21)20(15-9-4-3-5-10-15)17-12-7-6-11-16(17)18/h3-5,9-10,18-20,22H,6-8,11-14H2,1-2H3/t18-,19+,20+,21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.433 g/mol  logS: -4.313  SlogP: 4.175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16723  Sterimol/B1: 3.92132  Sterimol/B2: 4.32741  Sterimol/B3: 5.0345
  Sterimol/B4: 6.9834  Sterimol/L: 13.5752 
 
 Surface and Volume Properties
  Accessible surface: 578.414  Positive charged surface: 442.367  Negative charged surface: 136.047  Volume: 358.5
  Hydrophobic surface: 529.29  Hydrophilic surface: 49.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.