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IFLAB-ZINC02700777

 MMsINC code: MMs01996103
Type: Neutral
Formula: C17H18N2O3
SMILES:   OC(CNCC(O)=O)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C17H18N2O3/c20-12(9-18-10-17(21)22)11-19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)19/h1-8,12,18,20H,9-11H2,(H,21,22)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.342 g/mol  logS: -2.97571  SlogP: 2.096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587003  Sterimol/B1: 2.87488  Sterimol/B2: 3.4027  Sterimol/B3: 3.78193
  Sterimol/B4: 9.05192  Sterimol/L: 15.7368 
 
 Surface and Volume Properties
  Accessible surface: 546.366  Positive charged surface: 321.153  Negative charged surface: 214.356  Volume: 290.125
  Hydrophobic surface: 400.161  Hydrophilic surface: 146.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01996104
IFLAB-ZINC02700777