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PUBCHEM-ZINC05550493

 MMsINC code: MMs03304457
Type: Neutral
Formula: C18H30N2O4
SMILES:   O(CC(O)CNC(C)C)c1ccc(NC(OCCCCC)=O)cc1
InChI:   InChI=1/C18H30N2O4/c1-4-5-6-11-23-18(22)20-15-7-9-17(10-8-15)24-13-16(21)12-19-14(2)3/h7-10,14,16,19,21H,4-6,11-13H2,1-3H3,(H,20,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.448 g/mol  logS: -3.49241  SlogP: 3.163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185845  Sterimol/B1: 2.72046  Sterimol/B2: 3.06074  Sterimol/B3: 4.2872
  Sterimol/B4: 4.44646  Sterimol/L: 25.1066 
 
 Surface and Volume Properties
  Accessible surface: 700.588  Positive charged surface: 511.628  Negative charged surface: 188.961  Volume: 352.625
  Hydrophobic surface: 513.112  Hydrophilic surface: 187.476
 
 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


MMs03304458
PUBCHEM-ZINC05550493