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PUBCHEM-ZINC05299043

 MMsINC code: MMs03235531
Type: Neutral
Formula: C15H18N2O3
SMILES:   O(C)c1cc2c(n(CC=C)c(C)c2CC(=O)NO)cc1
InChI:   InChI=1/C15H18N2O3/c1-4-7-17-10(2)12(9-15(18)16-19)13-8-11(20-3)5-6-14(13)17/h4-6,8,19H,1,7,9H2,2-3H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -2.54577  SlogP: 2.45859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784339  Sterimol/B1: 2.97472  Sterimol/B2: 3.23981  Sterimol/B3: 3.59752
  Sterimol/B4: 8.84601  Sterimol/L: 13.076 
 
 Surface and Volume Properties
  Accessible surface: 519.015  Positive charged surface: 336.382  Negative charged surface: 178.772  Volume: 271.125
  Hydrophobic surface: 334.342  Hydrophilic surface: 184.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.