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ENAMINE-ZINC04996670

 MMsINC code: MMs01573619
Type: Neutral
Formula: C23H28N2O5
SMILES:   o1cccc1C(=O)Nc1cc(ccc1C)C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C23H28N2O5/c1-14-6-4-7-18(16(14)3)24-21(26)13-30-23(28)17-10-9-15(2)19(12-17)25-22(27)20-8-5-11-29-20/h5,8-12,14,16,18H,4,6-7,13H2,1-3H3,(H,24,26)(H,25,27)/t14-,16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -6.00934  SlogP: 3.93802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185601  Sterimol/B1: 2.31354  Sterimol/B2: 3.30315  Sterimol/B3: 3.89689
  Sterimol/B4: 8.44567  Sterimol/L: 23 
 
 Surface and Volume Properties
  Accessible surface: 732.51  Positive charged surface: 455.505  Negative charged surface: 277.005  Volume: 398.25
  Hydrophobic surface: 573.642  Hydrophilic surface: 158.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.