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ACROSORGANICS-ZINC02557991

 MMsINC code: MMs00014248
Type: Neutral
Formula: C8H18N2O2
SMILES:   O(C(C)(C)C)C(=O)NCCCN
InChI:   InChI=1/C8H18N2O2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.37332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.244 g/mol  logS: -0.71469  SlogP: 0.8599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691679  Sterimol/B1: 2.23608  Sterimol/B2: 2.46601  Sterimol/B3: 4.36349
  Sterimol/B4: 4.72485  Sterimol/L: 14.2023 
 
 Surface and Volume Properties
  Accessible surface: 417.871  Positive charged surface: 322.922  Negative charged surface: 94.9487  Volume: 185.875
  Hydrophobic surface: 246.982  Hydrophilic surface: 170.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00014249
ACROSORGANICS-ZINC02557991