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PUBCHEM-ZINC07010818

 MMsINC code: MMs03910337
Type: Neutral
Formula: C11H18O4
SMILES:   OC(=O)C1(CCC(C(O)=O)(C)C1(C)C)C
InChI:   InChI=1/C11H18O4/c1-9(2)10(3,7(12)13)5-6-11(9,4)8(14)15/h5-6H2,1-4H3,(H,12,13)(H,14,15)/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.261 g/mol  logS: -1.28331  SlogP: 1.9882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.55759  Sterimol/B1: 1.969  Sterimol/B2: 3.22226  Sterimol/B3: 4.68833
  Sterimol/B4: 5.64479  Sterimol/L: 9.91274 
 
 Surface and Volume Properties
  Accessible surface: 376.798  Positive charged surface: 237.299  Negative charged surface: 139.499  Volume: 205.125
  Hydrophobic surface: 179.781  Hydrophilic surface: 197.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03910338
PUBCHEM-ZINC07010818