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ENAMINE-ZINC05127059

 MMsINC code: MMs01590470
Type: Neutral
Formula: C22H29NO4
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(OC(=O)C12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C22H29NO4/c1-14(20(24)23-13-15-3-5-19(26-2)6-4-15)27-21(25)22-10-16-7-17(11-22)9-18(8-16)12-22/h3-6,14,16-18H,7-13H2,1-2H3,(H,23,24)/t14-,16-,17+,18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.477 g/mol  logS: -5.71464  SlogP: 3.7259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470995  Sterimol/B1: 2.06163  Sterimol/B2: 3.72601  Sterimol/B3: 4.12889
  Sterimol/B4: 6.09412  Sterimol/L: 20.7391 
 
 Surface and Volume Properties
  Accessible surface: 659.547  Positive charged surface: 484.518  Negative charged surface: 175.029  Volume: 367.625
  Hydrophobic surface: 562.119  Hydrophilic surface: 97.428
 
 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.