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NCID-ZINC01665727

 MMsINC code: MMs02301872
Type: Neutral
Formula: C10H11OP
SMILES:   P1(=O)(CC=CC1)c1ccccc1
InChI:   InChI=1/C10H11OP/c11-12(8-4-5-9-12)10-6-2-1-3-7-10/h1-7H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.171 g/mol  logS: -1.58078  SlogP: 1.1746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122133  Sterimol/B1: 3.03852  Sterimol/B2: 3.42965  Sterimol/B3: 3.77959
  Sterimol/B4: 4.02089  Sterimol/L: 11.5189 
 
 Surface and Volume Properties
  Accessible surface: 373.326  Positive charged surface: 199.714  Negative charged surface: 173.612  Volume: 176
  Hydrophobic surface: 307.855  Hydrophilic surface: 65.471
 
 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.