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NCID-ZINC01707066

 MMsINC code: MMs02335403
Type: Neutral
Formula: C7H13N
SMILES:   N(CC)(CC)C#CC
InChI:   InChI=1/C7H13N/c1-4-7-8(5-2)6-3/h5-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.59368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.188 g/mol  logS: -1.13441  SlogP: 1.30901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134644  Sterimol/B1: 2.27606  Sterimol/B2: 2.74856  Sterimol/B3: 3.29773
  Sterimol/B4: 6.71701  Sterimol/L: 9.13959 
 
 Surface and Volume Properties
  Accessible surface: 345.327  Positive charged surface: 249.045  Negative charged surface: 96.2812  Volume: 144.25
  Hydrophobic surface: 261.43  Hydrophilic surface: 83.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.