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NCID-ZINC01756239

 MMsINC code: MMs02364752
Type: Neutral
Formula: C11H13OP
SMILES:   P1(=O)(CC=CC1C)c1ccccc1
InChI:   InChI=1/C11H13OP/c1-10-6-5-9-13(10,12)11-7-3-2-4-8-11/h2-8,10H,9H2,1H3/t10-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.198 g/mol  logS: -1.90799  SlogP: 1.5631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233395  Sterimol/B1: 2.20395  Sterimol/B2: 2.6244  Sterimol/B3: 5.3781
  Sterimol/B4: 5.51447  Sterimol/L: 11.5093 
 
 Surface and Volume Properties
  Accessible surface: 384.324  Positive charged surface: 223.782  Negative charged surface: 160.542  Volume: 194.25
  Hydrophobic surface: 308.063  Hydrophilic surface: 76.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.