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NCID-ZINC04994467

 MMsINC code: MMs02425651
Type: Neutral
Formula: C19H27N3O6
SMILES:   O(Cc1ccccc1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C19H27N3O6/c1-12(2)9-15(18(25)27-3)21-17(24)14(10-16(20)23)22-19(26)28-11-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3,(H2,20,23)(H,21,24)(H,22,26)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.44 g/mol  logS: -3.90847  SlogP: 1.1271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056468  Sterimol/B1: 1.969  Sterimol/B2: 4.58966  Sterimol/B3: 5.72274
  Sterimol/B4: 7.87036  Sterimol/L: 18.9676 
 
 Surface and Volume Properties
  Accessible surface: 707.826  Positive charged surface: 474.605  Negative charged surface: 233.221  Volume: 374.625
  Hydrophobic surface: 473.107  Hydrophilic surface: 234.719
 
 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.