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ENAMINE-ZINC05076836

 MMsINC code: MMs01584142
Type: Neutral
Formula: C20H21NO4
SMILES:   Oc1cc(ccc1)C(OC(C(=O)NC1CCCc2c1cccc2)C)=O
InChI:   InChI=1/C20H21NO4/c1-13(25-20(24)15-8-4-9-16(22)12-15)19(23)21-18-11-5-7-14-6-2-3-10-17(14)18/h2-4,6,8-10,12-13,18,22H,5,7,11H2,1H3,(H,21,23)/t13-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -4.5732  SlogP: 3.22677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597219  Sterimol/B1: 1.969  Sterimol/B2: 3.12705  Sterimol/B3: 4.81317
  Sterimol/B4: 8.65933  Sterimol/L: 17.4861 
 
 Surface and Volume Properties
  Accessible surface: 611.889  Positive charged surface: 370.24  Negative charged surface: 241.649  Volume: 327.5
  Hydrophobic surface: 480.222  Hydrophilic surface: 131.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.