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ACROSORGANICS-ZINC02384729

 MMsINC code: MMs00013476
Type: Neutral
Formula: C7H17N
SMILES:   N(C(C)(C)C)C(C)C
InChI:   InChI=1/C7H17N/c1-6(2)8-7(3,4)5/h6,8H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.22 g/mol  logS: -0.99353  SlogP: 1.7829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272862  Sterimol/B1: 2.325  Sterimol/B2: 3.16931  Sterimol/B3: 3.1942
  Sterimol/B4: 4.91296  Sterimol/L: 9.26021 
 
 Surface and Volume Properties
  Accessible surface: 323.176  Positive charged surface: 231.965  Negative charged surface: 91.2112  Volume: 147.75
  Hydrophobic surface: 221.048  Hydrophilic surface: 102.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00013477
ACROSORGANICS-ZINC02384729