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IBS-ZINC05499462

 MMsINC code: MMs01953811
Type: Neutral
Formula: C12H16NO3P
SMILES:   P(O)(=O)(CN(C=O)C)C1Cc2c(C1)cccc2
InChI:   InChI=1/C12H16NO3P/c1-13(8-14)9-17(15,16)12-6-10-4-2-3-5-11(10)7-12/h2-5,8,12H,6-7,9H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=45.1945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.238 g/mol  logS: -0.69324  SlogP: 0.39964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655868  Sterimol/B1: 2.70828  Sterimol/B2: 2.86978  Sterimol/B3: 4.05197
  Sterimol/B4: 5.07379  Sterimol/L: 15.0232 
 
 Surface and Volume Properties
  Accessible surface: 462.137  Positive charged surface: 299.147  Negative charged surface: 162.989  Volume: 237.5
  Hydrophobic surface: 351.642  Hydrophilic surface: 110.495
 
 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


MMs01953812
IBS-ZINC05499462