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NCID-ZINC05124745

 MMsINC code: MMs02443888
Type: Neutral
Formula: C8H17NO
SMILES:   OC1CCCCCCC1N
InChI:   InChI=1/C8H17NO/c9-7-5-3-1-2-4-6-8(7)10/h7-8,10H,1-6,9H2/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.06572  SlogP: 1.0288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326883  Sterimol/B1: 2.88751  Sterimol/B2: 3.04225  Sterimol/B3: 3.25786
  Sterimol/B4: 5.31194  Sterimol/L: 8.8513 
 
 Surface and Volume Properties
  Accessible surface: 325.395  Positive charged surface: 254.715  Negative charged surface: 70.6804  Volume: 155.75
  Hydrophobic surface: 229.06  Hydrophilic surface: 96.335
 
 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


MMs02443889
NCID-ZINC05124745