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PUBCHEM-ZINC04655712

 MMsINC code: MMs03147806
Type: Neutral
Formula: C18H32N2O4
SMILES:   O(CC(O)CNC(C)C)c1cc(OCC(O)CNC(C)C)ccc1
InChI:   InChI=1/C18H32N2O4/c1-13(2)19-9-15(21)11-23-17-6-5-7-18(8-17)24-12-16(22)10-20-14(3)4/h5-8,13-16,19-22H,9-12H2,1-4H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.464 g/mol  logS: -1.92328  SlogP: 1.162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207389  Sterimol/B1: 2.38769  Sterimol/B2: 2.44412  Sterimol/B3: 4.57777
  Sterimol/B4: 5.71333  Sterimol/L: 23.8785 
 
 Surface and Volume Properties
  Accessible surface: 703.143  Positive charged surface: 503.755  Negative charged surface: 199.388  Volume: 359
  Hydrophobic surface: 498.714  Hydrophilic surface: 204.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03147807
PUBCHEM-ZINC04655712