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PUBCHEM-ZINC02530732

 MMsINC code: MMs02894668
Type: Neutral
Formula: C9H18O2
SMILES:   OC(=O)CC(CCCCC)C
InChI:   InChI=1/C9H18O2/c1-3-4-5-6-8(2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=6.03252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.88683  SlogP: 2.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580642  Sterimol/B1: 2.99073  Sterimol/B2: 3.01379  Sterimol/B3: 3.04342
  Sterimol/B4: 3.80629  Sterimol/L: 14.3495 
 
 Surface and Volume Properties
  Accessible surface: 395.355  Positive charged surface: 288.759  Negative charged surface: 106.596  Volume: 179.25
  Hydrophobic surface: 261.393  Hydrophilic surface: 133.962
 
 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


MMs02894669
PUBCHEM-ZINC02530732