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NCID-ZINC01575957

 MMsINC code: MMs02234569
Type: Neutral
Formula: C10H15OPS
SMILES:   S=P(O)(C(C)(C)C)c1ccccc1
InChI:   InChI=1/C10H15OPS/c1-10(2,3)12(11,13)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,11,13)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.269 g/mol  logS: -3.07041  SlogP: 2.4972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165564  Sterimol/B1: 2.31821  Sterimol/B2: 3.93421  Sterimol/B3: 4.81386
  Sterimol/B4: 5.76652  Sterimol/L: 11.5548 
 
 Surface and Volume Properties
  Accessible surface: 395.016  Positive charged surface: 202.473  Negative charged surface: 192.544  Volume: 209.375
  Hydrophobic surface: 262.493  Hydrophilic surface: 132.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.