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NCID-ZINC01592240

 MMsINC code: MMs02246789
Type: Neutral
Formula: C12H13O3P
SMILES:   P(O)(O)(=O)Cc1c2c(ccc1C)cccc2
InChI:   InChI=1/C12H13O3P/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-16(13,14)15/h2-7H,8H2,1H3,(H2,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.207 g/mol  logS: -3.04072  SlogP: 2.02212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952634  Sterimol/B1: 2.57301  Sterimol/B2: 2.99042  Sterimol/B3: 3.68942
  Sterimol/B4: 6.46169  Sterimol/L: 11.0566 
 
 Surface and Volume Properties
  Accessible surface: 410.995  Positive charged surface: 210.332  Negative charged surface: 193.137  Volume: 214.875
  Hydrophobic surface: 294.634  Hydrophilic surface: 116.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.