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ASINEX-ZINC04016387

 MMsINC code: MMs00296634
Type: Tautomer
Formula: C20H25NO5
SMILES:   O(C)c1ccc(cc1)C1C(C(OCC)=O)C(=NC(=C)C1C(OCC)=O)C
InChI:   InChI=1/C20H25NO5/c1-6-25-19(22)16-12(3)21-13(4)17(20(23)26-7-2)18(16)14-8-10-15(24-5)11-9-14/h8-11,16-18H,3,6-7H2,1-2,4-5H3/t16-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.422 g/mol  logS: -3.47267  SlogP: 3.1256  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.261775  Sterimol/B1: 2.47511  Sterimol/B2: 2.6325  Sterimol/B3: 6.96837
  Sterimol/B4: 9.49186  Sterimol/L: 16.18 
 
 Surface and Volume Properties
  Accessible surface: 625.417  Positive charged surface: 464.339  Negative charged surface: 161.078  Volume: 349.25
  Hydrophobic surface: 501.153  Hydrophilic surface: 124.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00296631
ASINEX-ZINC04016387