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CHEMBLOCK-ZINC04687014

 MMsINC code: MMs00569059
Type: Neutral
Formula: C15H18N2O4
SMILES:   O(CCOCN1C=C(C)C(=O)NC1=O)c1ccc(cc1)C
InChI:   InChI=1/C15H18N2O4/c1-11-3-5-13(6-4-11)21-8-7-20-10-17-9-12(2)14(18)16-15(17)19/h3-6,9H,7-8,10H2,1-2H3,(H,16,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.319 g/mol  logS: -2.49079  SlogP: 1.80352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774143  Sterimol/B1: 3.70646  Sterimol/B2: 3.96038  Sterimol/B3: 4.68584
  Sterimol/B4: 4.93519  Sterimol/L: 16.5483 
 
 Surface and Volume Properties
  Accessible surface: 554.079  Positive charged surface: 357.213  Negative charged surface: 196.865  Volume: 276.125
  Hydrophobic surface: 417.852  Hydrophilic surface: 136.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.