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NCID-ZINC01613070

 MMsINC code: MMs02263256
Type: Neutral
Formula: C9H13OP
SMILES:   P(=O)(CC)(C)c1ccccc1
InChI:   InChI=1/C9H13OP/c1-3-11(2,10)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.176 g/mol  logS: -1.25333  SlogP: 1.2545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137326  Sterimol/B1: 2.69975  Sterimol/B2: 3.08194  Sterimol/B3: 4.17149
  Sterimol/B4: 4.53848  Sterimol/L: 11.5037 
 
 Surface and Volume Properties
  Accessible surface: 369.131  Positive charged surface: 216.33  Negative charged surface: 152.801  Volume: 174.5
  Hydrophobic surface: 301.28  Hydrophilic surface: 67.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.