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PUBCHEM-ZINC05167023

 MMsINC code: MMs03219320
Type: Neutral
Formula: C10H18O
SMILES:   O=C(C)C1CC(CCC1)(C)C
InChI:   InChI=1/C10H18O/c1-8(11)9-5-4-6-10(2,3)7-9/h9H,4-7H2,1-3H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.81421  SlogP: 2.7918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233396  Sterimol/B1: 3.14724  Sterimol/B2: 3.21637  Sterimol/B3: 3.53625
  Sterimol/B4: 4.9567  Sterimol/L: 10.9841 
 
 Surface and Volume Properties
  Accessible surface: 359.237  Positive charged surface: 252.201  Negative charged surface: 107.036  Volume: 176.375
  Hydrophobic surface: 290.989  Hydrophilic surface: 68.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.