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ENAMINE-ZINC05072380

 MMsINC code: MMs01583440
Type: Neutral
Formula: C15H16N2O3
SMILES:   Oc1cc(ccc1O)\C=C/1\N=C2N(CCCCC2)C\1=O
InChI:   InChI=1/C15H16N2O3/c18-12-6-5-10(9-13(12)19)8-11-15(20)17-7-3-1-2-4-14(17)16-11/h5-6,8-9,18-19H,1-4,7H2/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.304 g/mol  logS: -2.53948  SlogP: 2.2534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579858  Sterimol/B1: 2.30337  Sterimol/B2: 3.47123  Sterimol/B3: 4.13211
  Sterimol/B4: 4.6613  Sterimol/L: 14.61 
 
 Surface and Volume Properties
  Accessible surface: 489.457  Positive charged surface: 331.447  Negative charged surface: 158.009  Volume: 255.625
  Hydrophobic surface: 351.412  Hydrophilic surface: 138.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01583441
ENAMINE-ZINC05072380


MMs01583442
ENAMINE-ZINC05072380