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PUBCHEM-ZINC05901776

 MMsINC code: MMs03436400
Type: Neutral
Formula: C12H20NO3P
SMILES:   P(O)(=O)(C(NCc1ccccc1)C(C)C)CO
InChI:   InChI=1/C12H20NO3P/c1-10(2)12(17(15,16)9-14)13-8-11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3,(H,15,16)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.27 g/mol  logS: -0.66092  SlogP: 1.1747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916643  Sterimol/B1: 2.28193  Sterimol/B2: 3.22707  Sterimol/B3: 3.53741
  Sterimol/B4: 8.74524  Sterimol/L: 13.1726 
 
 Surface and Volume Properties
  Accessible surface: 475.862  Positive charged surface: 290.973  Negative charged surface: 184.889  Volume: 252
  Hydrophobic surface: 312.536  Hydrophilic surface: 163.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03436401
PUBCHEM-ZINC05901776