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PUBCHEM-ZINC05515235

 MMsINC code: MMs03294477
Type: Neutral
Formula: C10H11OP
SMILES:   P(=O)(C#Cc1ccccc1)(C)C
InChI:   InChI=1/C10H11OP/c1-12(2,11)9-8-10-6-4-3-5-7-10/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.171 g/mol  logS: -1.85436  SlogP: 1.54811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426912  Sterimol/B1: 2.18412  Sterimol/B2: 3.41554  Sterimol/B3: 3.47021
  Sterimol/B4: 5.30641  Sterimol/L: 12.9802 
 
 Surface and Volume Properties
  Accessible surface: 417.786  Positive charged surface: 222.694  Negative charged surface: 195.093  Volume: 184.75
  Hydrophobic surface: 326.617  Hydrophilic surface: 91.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.