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CHEMSTAR-ZINC04017024

 MMsINC code: MMs01087853
Type: Neutral
Formula: C21H33N3O5
SMILES:   O(Cc1ccccc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C21H33N3O5/c1-14(2)11-16(18(22)25)23-19(26)17(24-20(27)29-21(3,4)5)13-28-12-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3,(H2,22,25)(H,23,26)(H,24,27)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.511 g/mol  logS: -4.74265  SlogP: 2.3791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12018  Sterimol/B1: 3.21225  Sterimol/B2: 3.99171  Sterimol/B3: 6.03322
  Sterimol/B4: 10.3119  Sterimol/L: 16.1296 
 
 Surface and Volume Properties
  Accessible surface: 737.559  Positive charged surface: 494.075  Negative charged surface: 243.484  Volume: 408.25
  Hydrophobic surface: 485.072  Hydrophilic surface: 252.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.