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ACROSORGANICS-ZINC02168345

 MMsINC code: MMs00013068
Type: Neutral
Formula: C11H24N2O2
SMILES:   O(C(C)(C)C)C(=O)NCCCCCCN
InChI:   InChI=1/C11H24N2O2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8-12/h4-9,12H2,1-3H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.77062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.325 g/mol  logS: -1.32  SlogP: 2.0302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359273  Sterimol/B1: 2.30298  Sterimol/B2: 2.50624  Sterimol/B3: 3.98606
  Sterimol/B4: 4.921  Sterimol/L: 17.9603 
 
 Surface and Volume Properties
  Accessible surface: 508.613  Positive charged surface: 401.882  Negative charged surface: 106.731  Volume: 240.125
  Hydrophobic surface: 337.502  Hydrophilic surface: 171.111
 
 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


MMs00013069
ACROSORGANICS-ZINC02168345