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CHEMDIV-ZINC00151457

 MMsINC code: MMs00834932
Type: Neutral
Formula: C15H19NO3
SMILES:   O=C1N(CC(C1)C(O)=O)c1c(cccc1CC)CC
InChI:   InChI=1/C15H19NO3/c1-3-10-6-5-7-11(4-2)14(10)16-9-12(15(18)19)8-13(16)17/h5-7,12H,3-4,8-9H2,1-2H3,(H,18,19)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.321 g/mol  logS: -2.61544  SlogP: 2.24884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167309  Sterimol/B1: 2.36109  Sterimol/B2: 2.89209  Sterimol/B3: 4.52752
  Sterimol/B4: 8.77942  Sterimol/L: 13.4428 
 
 Surface and Volume Properties
  Accessible surface: 477.092  Positive charged surface: 290.785  Negative charged surface: 186.308  Volume: 261.25
  Hydrophobic surface: 319.173  Hydrophilic surface: 157.919
 
 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


MMs00834933
CHEMDIV-ZINC00151457