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PUBCHEM-ZINC05845903

 MMsINC code: MMs03413558
Type: Neutral
Formula: C17H20N2O5
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)NC(=C)C1C(OC\C=C/C)=O
InChI:   InChI=1/C17H20N2O5/c1-4-5-8-24-16(21)14-10(2)18-17(22)19-15(14)11-6-7-12(20)13(9-11)23-3/h4-7,9,14-15,20H,2,8H2,1,3H3,(H2,18,19,22)/b5-4-/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.356 g/mol  logS: -2.76256  SlogP: 2.0994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0938613  Sterimol/B1: 3.96957  Sterimol/B2: 4.11606  Sterimol/B3: 4.19982
  Sterimol/B4: 7.04096  Sterimol/L: 16.4515 
 
 Surface and Volume Properties
  Accessible surface: 596.007  Positive charged surface: 397.091  Negative charged surface: 198.916  Volume: 309.75
  Hydrophobic surface: 360.211  Hydrophilic surface: 235.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.