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NCID-ZINC01627002

 MMsINC code: MMs02273337
Type: Neutral
Formula: C11H18O4
SMILES:   O(C(=O)C1CC(CC(O)=O)C1(C)C)CC
InChI:   InChI=1/C11H18O4/c1-4-15-10(14)8-5-7(6-9(12)13)11(8,2)3/h7-8H,4-6H2,1-3H3,(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)=35.2133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.261 g/mol  logS: -1.61931  SlogP: 1.6865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122102  Sterimol/B1: 2.95671  Sterimol/B2: 3.23327  Sterimol/B3: 3.53569
  Sterimol/B4: 5.70858  Sterimol/L: 13.9157 
 
 Surface and Volume Properties
  Accessible surface: 440.189  Positive charged surface: 257.67  Negative charged surface: 122.706  Volume: 212.375
  Hydrophobic surface: 266.521  Hydrophilic surface: 173.668
 
 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


MMs02273338
NCID-ZINC01627002