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ASINEX-ZINC01765711

 MMsINC code: MMs00256511
Type: Neutral
Formula: C7H15NO
SMILES:   OC1CCCCC1NC
InChI:   InChI=1/C7H15NO/c1-8-6-4-2-3-5-7(6)9/h6-9H,2-5H2,1H3/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.11086  SlogP: 0.5093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174188  Sterimol/B1: 2.63933  Sterimol/B2: 3.22199  Sterimol/B3: 3.99526
  Sterimol/B4: 4.56314  Sterimol/L: 10.1113 
 
 Surface and Volume Properties
  Accessible surface: 323.762  Positive charged surface: 272.083  Negative charged surface: 51.6793  Volume: 143.25
  Hydrophobic surface: 256.393  Hydrophilic surface: 67.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00256512
ASINEX-ZINC01765711