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MAYBRIDGE-ZINC04344341

 MMsINC code: MMs02169741
Type: Neutral
Formula: C23H30N2O4
SMILES:   O(Cc1ccccc1)C(C(NC(OC(C)(C)C)=O)C(=O)NCc1ccccc1)C
InChI:   InChI=1/C23H30N2O4/c1-17(28-16-19-13-9-6-10-14-19)20(25-22(27)29-23(2,3)4)21(26)24-15-18-11-7-5-8-12-18/h5-14,17,20H,15-16H2,1-4H3,(H,24,26)(H,25,27)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -4.99978  SlogP: 4.3342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160168  Sterimol/B1: 2.1661  Sterimol/B2: 7.00271  Sterimol/B3: 7.2179
  Sterimol/B4: 9.45177  Sterimol/L: 16.1823 
 
 Surface and Volume Properties
  Accessible surface: 740.496  Positive charged surface: 458.004  Negative charged surface: 282.492  Volume: 406.625
  Hydrophobic surface: 599.988  Hydrophilic surface: 140.508
 
 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.