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ACROSORGANICS-ZINC03860962

 MMsINC code: MMs00015671
Type: Neutral
Formula: C14H32N2O4
SMILES:   OC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)C
InChI:   InChI=1/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3/t11-,12-,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.42 g/mol  logS: 0.115  SlogP: -0.8864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100644  Sterimol/B1: 2.13603  Sterimol/B2: 3.35973  Sterimol/B3: 4.02965
  Sterimol/B4: 8.92429  Sterimol/L: 13.996 
 
 Surface and Volume Properties
  Accessible surface: 566.41  Positive charged surface: 421.837  Negative charged surface: 144.574  Volume: 310.875
  Hydrophobic surface: 340.922  Hydrophilic surface: 225.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00015672
ACROSORGANICS-ZINC03860962