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PUBCHEM-ZINC02584579

 MMsINC code: MMs02904630
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)CCCCC(C)C
InChI:   InChI=1/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.61873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -2.37161  SlogP: 2.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642764  Sterimol/B1: 2.42316  Sterimol/B2: 2.85216  Sterimol/B3: 3.01507
  Sterimol/B4: 4.39447  Sterimol/L: 13.132 
 
 Surface and Volume Properties
  Accessible surface: 369.589  Positive charged surface: 267.482  Negative charged surface: 102.107  Volume: 160.875
  Hydrophobic surface: 230.045  Hydrophilic surface: 139.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02904631
PUBCHEM-ZINC02584579