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ACROSORGANICS-ZINC03860962

 MMsINC code: MMs00015672
Type: Ionized
Formula: C14H33N2O4+
SMILES:   OC(CN(CC(O)C)CC[NH+](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/p+1/t11-,12-,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.428 g/mol  logS: 0.13939  SlogP: -2.3035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12385  Sterimol/B1: 2.06007  Sterimol/B2: 3.40981  Sterimol/B3: 4.20178
  Sterimol/B4: 9.61774  Sterimol/L: 13.5259 
 
 Surface and Volume Properties
  Accessible surface: 584.059  Positive charged surface: 444.549  Negative charged surface: 139.51  Volume: 316.75
  Hydrophobic surface: 364.819  Hydrophilic surface: 219.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00015671
ACROSORGANICS-ZINC03860962