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NCID-ZINC01601245

 MMsINC code: MMs02254211
Type: Neutral
Formula: C8H17NO
SMILES:   OC1CCCCC1(NC)C
InChI:   InChI=1/C8H17NO/c1-8(9-2)6-4-3-5-7(8)10/h7,9-10H,3-6H2,1-2H3/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.43807  SlogP: 0.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273796  Sterimol/B1: 1.969  Sterimol/B2: 4.16659  Sterimol/B3: 4.42643
  Sterimol/B4: 4.53094  Sterimol/L: 9.96645 
 
 Surface and Volume Properties
  Accessible surface: 331.517  Positive charged surface: 270.699  Negative charged surface: 60.818  Volume: 159.5
  Hydrophobic surface: 256.299  Hydrophilic surface: 75.218
 
 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


MMs02254212
NCID-ZINC01601245