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ENAMINE-ZINC03330582

 MMsINC code: MMs01376420
Type: Neutral
Formula: C10H22N2O2
SMILES:   OC(=O)CC(NCCN(CC)CC)C
InChI:   InChI=1/C10H22N2O2/c1-4-12(5-2)7-6-11-9(3)8-10(13)14/h9,11H,4-8H2,1-3H3,(H,13,14)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.298 g/mol  logS: -0.11476  SlogP: 0.781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142837  Sterimol/B1: 2.12761  Sterimol/B2: 2.39443  Sterimol/B3: 4.64198
  Sterimol/B4: 5.99481  Sterimol/L: 12.6183 
 
 Surface and Volume Properties
  Accessible surface: 461.383  Positive charged surface: 347.063  Negative charged surface: 114.32  Volume: 221.875
  Hydrophobic surface: 297.828  Hydrophilic surface: 163.555
 
 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


MMs01376421
ENAMINE-ZINC03330582