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CHEMDIV-ZINC00248494

 MMsINC code: MMs00846043
Type: Neutral
Formula: C10H16O3
SMILES:   OC(=O)CC1C(C)(C)C1CC(=O)C
InChI:   InChI=1/C10H16O3/c1-6(11)4-7-8(5-9(12)13)10(7,2)3/h7-8H,4-5H2,1-3H3,(H,12,13)/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.235 g/mol  logS: -1.53609  SlogP: 1.7124  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.264439  Sterimol/B1: 3.20449  Sterimol/B2: 3.33769  Sterimol/B3: 3.43993
  Sterimol/B4: 6.74936  Sterimol/L: 10.3087 
 
 Surface and Volume Properties
  Accessible surface: 396.007  Positive charged surface: 252.945  Negative charged surface: 143.062  Volume: 191.125
  Hydrophobic surface: 276.189  Hydrophilic surface: 119.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00846044
CHEMDIV-ZINC00248494