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ASINEX-ZINC00080276

 MMsINC code: MMs00071007
Type: Neutral
Formula: C15H15NO5
SMILES:   Oc1ccc(cc1)C1C(C=NC=C1C(OC)=O)C(OC)=O
InChI:   InChI=1/C15H15NO5/c1-20-14(18)11-7-16-8-12(15(19)21-2)13(11)9-3-5-10(17)6-4-9/h3-8,11,13,17H,1-2H3/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.287 g/mol  logS: -2.06366  SlogP: 1.4063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210828  Sterimol/B1: 2.7292  Sterimol/B2: 2.89643  Sterimol/B3: 5.40258
  Sterimol/B4: 7.79663  Sterimol/L: 13.9322 
 
 Surface and Volume Properties
  Accessible surface: 511.194  Positive charged surface: 379.219  Negative charged surface: 131.975  Volume: 264.125
  Hydrophobic surface: 377.406  Hydrophilic surface: 133.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00071008
ASINEX-ZINC00080276