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PUBCHEM-ZINC06274342

 MMsINC code: MMs03653018
Type: Neutral
Formula: C8H17NO
SMILES:   OC1CCC(NC1)CCC
InChI:   InChI=1/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.75152  SlogP: 0.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131194  Sterimol/B1: 3.00958  Sterimol/B2: 3.31491  Sterimol/B3: 3.60626
  Sterimol/B4: 4.03807  Sterimol/L: 11.2439 
 
 Surface and Volume Properties
  Accessible surface: 353.672  Positive charged surface: 292.411  Negative charged surface: 61.2603  Volume: 161.25
  Hydrophobic surface: 274.617  Hydrophilic surface: 79.055
 
 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


MMs03653019
PUBCHEM-ZINC06274342