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NCID-ZINC05699809

 MMsINC code: MMs02486394
Type: Neutral
Formula: C11H16O4
SMILES:   OC1C2(CCC(C2(C)C)C1=O)CC(O)=O
InChI:   InChI=1/C11H16O4/c1-10(2)6-3-4-11(10,5-7(12)13)9(15)8(6)14/h6,9,15H,3-5H2,1-2H3,(H,12,13)/t6-,9+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.245 g/mol  logS: -1.23791  SlogP: 0.8273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.461153  Sterimol/B1: 2.399  Sterimol/B2: 2.98101  Sterimol/B3: 4.60393
  Sterimol/B4: 6.09253  Sterimol/L: 10.48 
 
 Surface and Volume Properties
  Accessible surface: 379.273  Positive charged surface: 247.11  Negative charged surface: 132.163  Volume: 196.625
  Hydrophobic surface: 194.189  Hydrophilic surface: 185.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02486395
NCID-ZINC05699809