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ENAMINE-ZINC04985222

 MMsINC code: MMs01572284
Type: Neutral
Formula: C22H25NO4
SMILES:   O(CCC(OCC(=O)NC1CCCc2c1cccc2)=O)c1ccc(cc1)C
InChI:   InChI=1/C22H25NO4/c1-16-9-11-18(12-10-16)26-14-13-22(25)27-15-21(24)23-20-8-4-6-17-5-2-3-7-19(17)20/h2-3,5,7,9-12,20H,4,6,8,13-15H2,1H3,(H,23,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -5.0406  SlogP: 3.59639  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0247226  Sterimol/B1: 2.54716  Sterimol/B2: 4.27029  Sterimol/B3: 4.61357
  Sterimol/B4: 5.6223  Sterimol/L: 22.2769 
 
 Surface and Volume Properties
  Accessible surface: 688.75  Positive charged surface: 444.678  Negative charged surface: 244.072  Volume: 365.375
  Hydrophobic surface: 605.52  Hydrophilic surface: 83.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.