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ASINEX-ZINC00301757

 MMsINC code: MMs00114003
Type: Neutral
Formula: C20H21NO4
SMILES:   o1c2c(cccc2)c(C)c1C(=O)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H21NO4/c1-13-15-6-4-5-7-16(15)25-19(13)20(22)21-11-10-14-8-9-17(23-2)18(12-14)24-3/h4-9,12H,10-11H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -5.21986  SlogP: 3.73089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700713  Sterimol/B1: 2.08332  Sterimol/B2: 2.78284  Sterimol/B3: 6.44699
  Sterimol/B4: 6.60279  Sterimol/L: 20.2796 
 
 Surface and Volume Properties
  Accessible surface: 629.188  Positive charged surface: 442.646  Negative charged surface: 180.614  Volume: 330.25
  Hydrophobic surface: 562.914  Hydrophilic surface: 66.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.