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CHEMBRIDGE-ZINC00431832

 MMsINC code: MMs00612752
Type: Neutral
Formula: C15H18N2O3
SMILES:   O(C)c1cc(ccc1O)C(=O)N\N=C\C1CCC=CC1
InChI:   InChI=1/C15H18N2O3/c1-20-14-9-12(7-8-13(14)18)15(19)17-16-10-11-5-3-2-4-6-11/h2-3,7-11,18H,4-6H2,1H3,(H,17,19)/b16-10+/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -2.14888  SlogP: 2.4727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386381  Sterimol/B1: 1.98069  Sterimol/B2: 3.59429  Sterimol/B3: 3.64875
  Sterimol/B4: 6.91083  Sterimol/L: 17.2161 
 
 Surface and Volume Properties
  Accessible surface: 548.169  Positive charged surface: 377.881  Negative charged surface: 170.288  Volume: 268.25
  Hydrophobic surface: 385.876  Hydrophilic surface: 162.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.