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CHEMBLOCK-ZINC03662567

 MMsINC code: MMs00539484
Type: Tautomer
Formula: C15H17NO4
SMILES:   O1C(=O)/C(/N=C1C)=C/c1cc(OC)c(OCCC)cc1
InChI:   InChI=1/C15H17NO4/c1-4-7-19-13-6-5-11(9-14(13)18-3)8-12-15(17)20-10(2)16-12/h5-6,8-9H,4,7H2,1-3H3/b12-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.304 g/mol  logS: -3.92621  SlogP: 2.8001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171256  Sterimol/B1: 2.41401  Sterimol/B2: 2.42948  Sterimol/B3: 2.53509
  Sterimol/B4: 9.0633  Sterimol/L: 15.213 
 
 Surface and Volume Properties
  Accessible surface: 546.954  Positive charged surface: 374.64  Negative charged surface: 172.315  Volume: 267.5
  Hydrophobic surface: 424.309  Hydrophilic surface: 122.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00539482
CHEMBLOCK-ZINC03662567