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NANOSIN-ZINC01725600

 MMsINC code: MMs02199112
Type: Neutral
Formula: C8H11O3P
SMILES:   P(O)(O)(=O)CCc1ccccc1
InChI:   InChI=1/C8H11O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-27.6014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.147 g/mol  logS: -0.75039  SlogP: 0.33657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070796  Sterimol/B1: 2.74334  Sterimol/B2: 3.23291  Sterimol/B3: 3.60789
  Sterimol/B4: 3.70891  Sterimol/L: 12.4317 
 
 Surface and Volume Properties
  Accessible surface: 381.682  Positive charged surface: 205.276  Negative charged surface: 176.406  Volume: 168.5
  Hydrophobic surface: 244.133  Hydrophilic surface: 137.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.