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PUBCHEM-ZINC03173774

 MMsINC code: MMs03005117
Type: Neutral
Formula: C16H18N2O3
SMILES:   OC(=O)C1N(C(=O)C)C(c2[nH]c3c(c2C1)cccc3)CC
InChI:   InChI=1/C16H18N2O3/c1-3-13-15-11(10-6-4-5-7-12(10)17-15)8-14(16(20)21)18(13)9(2)19/h4-7,13-14,17H,3,8H2,1-2H3,(H,20,21)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -2.58389  SlogP: 2.57227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880051  Sterimol/B1: 1.969  Sterimol/B2: 2.47142  Sterimol/B3: 4.72196
  Sterimol/B4: 6.71461  Sterimol/L: 13.9229 
 
 Surface and Volume Properties
  Accessible surface: 474.401  Positive charged surface: 295.089  Negative charged surface: 173.929  Volume: 266
  Hydrophobic surface: 347.961  Hydrophilic surface: 126.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03005118
PUBCHEM-ZINC03173774