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NCID-ZINC01737302

 MMsINC code: MMs02358299
Type: Neutral
Formula: C8H9O3P
SMILES:   P1(OCCO1)(=O)c1ccccc1
InChI:   InChI=1/C8H9O3P/c9-12(10-6-7-11-12)8-4-2-1-3-5-8/h1-5H,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.131 g/mol  logS: -1.58408  SlogP: 0.4816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727318  Sterimol/B1: 2.66289  Sterimol/B2: 3.56504  Sterimol/B3: 3.97489
  Sterimol/B4: 4.11995  Sterimol/L: 11.1152 
 
 Surface and Volume Properties
  Accessible surface: 361.03  Positive charged surface: 208.472  Negative charged surface: 152.558  Volume: 161.375
  Hydrophobic surface: 299.601  Hydrophilic surface: 61.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.