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NCID-ZINC01689861

 MMsINC code: MMs02322266
Type: Neutral
Formula: C9H18O2
SMILES:   OC(=O)C(C(C)C)(C(C)C)C
InChI:   InChI=1/C9H18O2/c1-6(2)9(5,7(3)4)8(10)11/h6-7H,1-5H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.25993  SlogP: 2.3893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.431894  Sterimol/B1: 2.88961  Sterimol/B2: 3.47569  Sterimol/B3: 4.23923
  Sterimol/B4: 4.33439  Sterimol/L: 9.37142 
 
 Surface and Volume Properties
  Accessible surface: 343.236  Positive charged surface: 223.91  Negative charged surface: 119.327  Volume: 173
  Hydrophobic surface: 188.822  Hydrophilic surface: 154.414
 
 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


MMs02322267
NCID-ZINC01689861