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PUBCHEM-ZINC01853478

 MMsINC code: MMs02827051
Type: Neutral
Formula: C18H30N2O4
SMILES:   O(CC(O)CNC(C)(C)C)c1ccc(NC(OCCCC)=O)cc1
InChI:   InChI=1/C18H30N2O4/c1-5-6-11-23-17(22)20-14-7-9-16(10-8-14)24-13-15(21)12-19-18(2,3)4/h7-10,15,19,21H,5-6,11-13H2,1-4H3,(H,20,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.448 g/mol  logS: -3.3044  SlogP: 3.163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022427  Sterimol/B1: 2.99349  Sterimol/B2: 3.37522  Sterimol/B3: 3.753
  Sterimol/B4: 4.94074  Sterimol/L: 24.0312 
 
 Surface and Volume Properties
  Accessible surface: 681.936  Positive charged surface: 487.019  Negative charged surface: 194.917  Volume: 349.5
  Hydrophobic surface: 486.492  Hydrophilic surface: 195.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02827052
PUBCHEM-ZINC01853478