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IBS-ZINC02425745

 MMsINC code: MMs01860031
Type: Neutral
Formula: C12H18NO2P
SMILES:   P(O)(=O)(CN(C)C)C1Cc2c(C1)cccc2
InChI:   InChI=1/C12H18NO2P/c1-13(2)9-16(14,15)12-7-10-5-3-4-6-11(10)8-12/h3-6,12H,7-9H2,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=63.4345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.255 g/mol  logS: -0.62827  SlogP: 0.87304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367982  Sterimol/B1: 2.89413  Sterimol/B2: 3.02479  Sterimol/B3: 3.77498
  Sterimol/B4: 5.07033  Sterimol/L: 14.6242 
 
 Surface and Volume Properties
  Accessible surface: 462.709  Positive charged surface: 329.709  Negative charged surface: 132.999  Volume: 236.375
  Hydrophobic surface: 401.241  Hydrophilic surface: 61.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01860032
IBS-ZINC02425745