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NCID-ZINC01656293

 MMsINC code: MMs02294798
Type: Neutral
Formula: C10H20O2
SMILES:   OC(=O)CC(CCCCCC)C
InChI:   InChI=1/C10H20O2/c1-3-4-5-6-7-9(2)8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=5.99477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -3.40205  SlogP: 3.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475654  Sterimol/B1: 2.56759  Sterimol/B2: 3.19825  Sterimol/B3: 3.36076
  Sterimol/B4: 3.55262  Sterimol/L: 15.6208 
 
 Surface and Volume Properties
  Accessible surface: 426.241  Positive charged surface: 317.05  Negative charged surface: 109.191  Volume: 197.125
  Hydrophobic surface: 292.931  Hydrophilic surface: 133.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02294799
NCID-ZINC01656293