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ENAMINE-ZINC03385772

 MMsINC code: MMs01410393
Type: Neutral
Formula: C21H23NO5
SMILES:   O(C)c1cc(OC)ccc1C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C21H23NO5/c1-25-15-10-11-17(19(12-15)26-2)21(24)27-13-20(23)22-18-9-5-7-14-6-3-4-8-16(14)18/h3-4,6,8,10-12,18H,5,7,9,13H2,1-2H3,(H,22,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.417 g/mol  logS: -4.7087  SlogP: 3.14987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062587  Sterimol/B1: 2.11202  Sterimol/B2: 2.72078  Sterimol/B3: 5.53571
  Sterimol/B4: 8.22778  Sterimol/L: 18.3282 
 
 Surface and Volume Properties
  Accessible surface: 657.006  Positive charged surface: 474.794  Negative charged surface: 182.212  Volume: 353.75
  Hydrophobic surface: 572.814  Hydrophilic surface: 84.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.