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NCID-ZINC01573408

 MMsINC code: MMs02232878
Type: Neutral
Formula: C16H24N2O4
SMILES:   O(CC(O)CNC(C)C)c1ccc(NC(=O)C)cc1C(=O)C
InChI:   InChI=1/C16H24N2O4/c1-10(2)17-8-14(21)9-22-16-6-5-13(18-12(4)20)7-15(16)11(3)19/h5-7,10,14,17,21H,8-9H2,1-4H3,(H,18,20)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.378 g/mol  logS: -2.1758  SlogP: 1.5853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322268  Sterimol/B1: 2.70431  Sterimol/B2: 4.13717  Sterimol/B3: 4.81543
  Sterimol/B4: 6.19662  Sterimol/L: 18.4578 
 
 Surface and Volume Properties
  Accessible surface: 600.311  Positive charged surface: 405.286  Negative charged surface: 195.025  Volume: 308.625
  Hydrophobic surface: 422.545  Hydrophilic surface: 177.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02232879
NCID-ZINC01573408