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CHEMBRIDGE-ZINC03995849

 MMsINC code: MMs00758093
Type: Neutral
Formula: C10H16O4
SMILES:   OC(=O)C1CC(C(O)=O)C(C)C1(C)C
InChI:   InChI=1/C10H16O4/c1-5-6(8(11)12)4-7(9(13)14)10(5,2)3/h5-7H,4H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -1.39499  SlogP: 1.454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277494  Sterimol/B1: 2.74972  Sterimol/B2: 3.0259  Sterimol/B3: 3.90316
  Sterimol/B4: 5.63942  Sterimol/L: 10.951 
 
 Surface and Volume Properties
  Accessible surface: 372.017  Positive charged surface: 239.097  Negative charged surface: 132.92  Volume: 190
  Hydrophobic surface: 167.196  Hydrophilic surface: 204.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00758094
CHEMBRIDGE-ZINC03995849