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PHARMEK-ZINC01270325

 MMsINC code: MMs02620074
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.882 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: 0.348729  Sterimol/B1: 2.15394  Sterimol/B2: 2.5276  Sterimol/B3: 7.40972
  Sterimol/B4: 8.32452  Sterimol/L: 14.247 
 
 Surface and Volume Properties
  Accessible surface: 561.123  Positive charged surface: 328.518  Negative charged surface: 232.606  Volume: 315.25
  Hydrophobic surface: 489.103  Hydrophilic surface: 72.02
 
 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.