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ASINEX-ZINC04083991

 MMsINC code: MMs00302251
Type: Neutral
Formula: C16H18N2O5
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)NC(C)=C1C(OCC=C)=O
InChI:   InChI=1/C16H18N2O5/c1-4-7-23-15(20)13-9(2)17-16(21)18-14(13)10-5-6-11(19)12(8-10)22-3/h4-6,8,14,19H,1,7H2,2-3H3,(H2,17,18,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.329 g/mol  logS: -2.70222  SlogP: 1.8534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182127  Sterimol/B1: 3.03681  Sterimol/B2: 3.04517  Sterimol/B3: 4.5169
  Sterimol/B4: 7.21611  Sterimol/L: 12.5875 
 
 Surface and Volume Properties
  Accessible surface: 517.061  Positive charged surface: 336.463  Negative charged surface: 180.598  Volume: 294
  Hydrophobic surface: 299.055  Hydrophilic surface: 218.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.