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CHEMDIV-ZINC00166985

 MMsINC code: MMs00835102
Type: Neutral
Formula: C17H28N2O4
SMILES:   O(CC(O)CN1CCN(CC1)CC)c1c(OC)cccc1OC
InChI:   InChI=1/C17H28N2O4/c1-4-18-8-10-19(11-9-18)12-14(20)13-23-17-15(21-2)6-5-7-16(17)22-3/h5-7,14,20H,4,8-13H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.421 g/mol  logS: -1.60531  SlogP: 1.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353871  Sterimol/B1: 3.02175  Sterimol/B2: 3.79747  Sterimol/B3: 5.8656
  Sterimol/B4: 5.94245  Sterimol/L: 18.8462 
 
 Surface and Volume Properties
  Accessible surface: 622.976  Positive charged surface: 523.714  Negative charged surface: 99.262  Volume: 329.5
  Hydrophobic surface: 546.411  Hydrophilic surface: 76.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00835103
CHEMDIV-ZINC00166985