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PHARMEK-ZINC01270326

 MMsINC code: MMs02620075
Type: Neutral
Formula: C18H21O3P
SMILES:   P(OCC)(=O)(C(C(=O)c1ccccc1)CC)c1ccccc1
InChI:   InChI=1/C18H21O3P/c1-3-17(18(19)15-11-7-5-8-12-15)22(20,21-4-2)16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3/t17-,22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.337 g/mol  logS: -4.13612  SlogP: 3.2178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302156  Sterimol/B1: 2.28716  Sterimol/B2: 2.57242  Sterimol/B3: 6.86885
  Sterimol/B4: 8.73472  Sterimol/L: 13.8619 
 
 Surface and Volume Properties
  Accessible surface: 560.557  Positive charged surface: 333.15  Negative charged surface: 227.407  Volume: 312.75
  Hydrophobic surface: 483.457  Hydrophilic surface: 77.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.