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PUBCHEM-ZINC06489615

 MMsINC code: MMs03764185
Type: Neutral
Formula: C8H17NO
SMILES:   OC(CC)CN1CCCC1
InChI:   InChI=1/C8H17NO/c1-2-8(10)7-9-5-3-4-6-9/h8,10H,2-7H2,1H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.36725  SlogP: 0.8531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101039  Sterimol/B1: 2.81968  Sterimol/B2: 3.07348  Sterimol/B3: 3.3523
  Sterimol/B4: 4.07135  Sterimol/L: 11.9256 
 
 Surface and Volume Properties
  Accessible surface: 365.232  Positive charged surface: 296.792  Negative charged surface: 68.4405  Volume: 163.5
  Hydrophobic surface: 301.873  Hydrophilic surface: 63.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03764186
PUBCHEM-ZINC06489615