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ASINEX-ZINC00067195

MMsINC code: MMs00068316

Type: Neutral
Formula: C15H18N2O5
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)N(C)C(C)=C1C(OC)=O
InChI:   InChI=1/C15H18N2O5/c1-8-12(14(19)22-4)13(16-15(20)17(8)2)9-5-6-10(18)11(7-9)21-3/h5-7,13,18H,1-4H3,(H,16,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.1178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.318 g/mol  logS: -2.1  SlogP: 1.6394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143015  Sterimol/B1: 2.84916  Sterimol/B2: 4.10317  Sterimol/B3: 4.34121
  Sterimol/B4: 6.05647  Sterimol/L: 13.6288 
 
 Surface and Volume Properties
  Accessible surface: 507.033  Positive charged surface: 379.171  Negative charged surface: 127.862  Volume: 278.75
  Hydrophobic surface: 364.377  Hydrophilic surface: 142.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.