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PUBCHEM-ZINC02009912

 MMsINC code: MMs02848461
Type: Neutral
Formula: C9H18O2
SMILES:   OC(=O)C(CCCC)(CC)C
InChI:   InChI=1/C9H18O2/c1-4-6-7-9(3,5-2)8(10)11/h4-7H2,1-3H3,(H,10,11)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.25993  SlogP: 2.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192575  Sterimol/B1: 2.93607  Sterimol/B2: 4.01801  Sterimol/B3: 4.10166
  Sterimol/B4: 4.33388  Sterimol/L: 11.8343 
 
 Surface and Volume Properties
  Accessible surface: 369.035  Positive charged surface: 254.954  Negative charged surface: 114.081  Volume: 175.5
  Hydrophobic surface: 232.907  Hydrophilic surface: 136.128
 
 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


MMs02848462
PUBCHEM-ZINC02009912