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AURORAFEINCHEMIE-ZINC03957075

 MMsINC code: MMs00458793
Type: Ionized
Formula: C12H17NO3P-
SMILES:   P(=O)([O-])(CC(C(=O)Nc1ccccc1)C)CC
InChI:   InChI=1/C12H18NO3P/c1-3-17(15,16)9-10(2)12(14)13-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,13,14)(H,15,16)/p-1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.246 g/mol  logS: -1.49049  SlogP: 0.8493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545161  Sterimol/B1: 2.7183  Sterimol/B2: 3.34169  Sterimol/B3: 4.41102
  Sterimol/B4: 4.48332  Sterimol/L: 16.4096 
 
 Surface and Volume Properties
  Accessible surface: 489.029  Positive charged surface: 281.905  Negative charged surface: 207.124  Volume: 247.375
  Hydrophobic surface: 359.975  Hydrophilic surface: 129.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00458792
AURORAFEINCHEMIE-ZINC03957075