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PUBCHEM-ZINC00345860

 MMsINC code: MMs02660250
Type: Neutral
Formula: C11H20O2
SMILES:   OC(=O)C1(CC(C)C(CC1)(C)C)C
InChI:   InChI=1/C11H20O2/c1-8-7-11(4,9(12)13)6-5-10(8,2)3/h8H,5-7H2,1-4H3,(H,12,13)/t8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.18833  SlogP: 2.9235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301166  Sterimol/B1: 2.23763  Sterimol/B2: 3.18768  Sterimol/B3: 3.69207
  Sterimol/B4: 6.02593  Sterimol/L: 10.8878 
 
 Surface and Volume Properties
  Accessible surface: 372.775  Positive charged surface: 257.283  Negative charged surface: 115.492  Volume: 199.625
  Hydrophobic surface: 229.973  Hydrophilic surface: 142.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02660251
PUBCHEM-ZINC00345860