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NCID-ZINC05521566

 MMsINC code: MMs02470527
Type: Neutral
Formula: C8H17N
SMILES:   N1(CC(CCC1C)C)C
InChI:   InChI=1/C8H17N/c1-7-4-5-8(2)9(3)6-7/h7-8H,4-6H2,1-3H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -0.77156  SlogP: 1.7366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130609  Sterimol/B1: 2.86597  Sterimol/B2: 2.99075  Sterimol/B3: 3.84816
  Sterimol/B4: 4.4406  Sterimol/L: 9.93408 
 
 Surface and Volume Properties
  Accessible surface: 333.129  Positive charged surface: 280.503  Negative charged surface: 52.6265  Volume: 155
  Hydrophobic surface: 292.052  Hydrophilic surface: 41.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02470528
NCID-ZINC05521566