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IFLAB-ZINC04280281

 MMsINC code: MMs02036139
Type: Neutral
Formula: C17H26N2O4
SMILES:   O1C(CN(CC1C)CC(O)COc1ccc(NC(=O)C)cc1)C
InChI:   InChI=1/C17H26N2O4/c1-12-8-19(9-13(2)23-12)10-16(21)11-22-17-6-4-15(5-7-17)18-14(3)20/h4-7,12-13,16,21H,8-11H2,1-3H3,(H,18,20)/t12-,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.405 g/mol  logS: -2.28596  SlogP: 1.4939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270344  Sterimol/B1: 2.45153  Sterimol/B2: 3.11522  Sterimol/B3: 3.91749
  Sterimol/B4: 6.80383  Sterimol/L: 20.4137 
 
 Surface and Volume Properties
  Accessible surface: 627.618  Positive charged surface: 445.605  Negative charged surface: 182.013  Volume: 320.375
  Hydrophobic surface: 476.182  Hydrophilic surface: 151.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02036140
IFLAB-ZINC04280281