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ENAMINE-ZINC04580725

 MMsINC code: MMs01548938
Type: Neutral
Formula: C21H26N2O4
SMILES:   o1nc(-c2ccccc2)c(C(OCC(=O)NC2CCCC(C)C2C)=O)c1C
InChI:   InChI=1/C21H26N2O4/c1-13-8-7-11-17(14(13)2)22-18(24)12-26-21(25)19-15(3)27-23-20(19)16-9-5-4-6-10-16/h4-6,9-10,13-14,17H,7-8,11-12H2,1-3H3,(H,22,24)/t13-,14+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -5.48223  SlogP: 3.74772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042844  Sterimol/B1: 2.19593  Sterimol/B2: 3.65602  Sterimol/B3: 3.96769
  Sterimol/B4: 10.3365  Sterimol/L: 17.3925 
 
 Surface and Volume Properties
  Accessible surface: 662.921  Positive charged surface: 400.729  Negative charged surface: 262.192  Volume: 363.25
  Hydrophobic surface: 529.778  Hydrophilic surface: 133.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.