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NCID-ZINC01730046

 MMsINC code: MMs02353093
Type: Neutral
Formula: C11H18O4
SMILES:   OC(=O)CC1(CCCCC1CC(O)=O)C
InChI:   InChI=1/C11H18O4/c1-11(7-10(14)15)5-3-2-4-8(11)6-9(12)13/h8H,2-7H2,1H3,(H,12,13)(H,14,15)/t8-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.261 g/mol  logS: -2.22366  SlogP: 2.1323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206409  Sterimol/B1: 1.969  Sterimol/B2: 4.08755  Sterimol/B3: 4.67824
  Sterimol/B4: 4.8976  Sterimol/L: 11.7517 
 
 Surface and Volume Properties
  Accessible surface: 393.842  Positive charged surface: 263.583  Negative charged surface: 130.259  Volume: 204.875
  Hydrophobic surface: 207.474  Hydrophilic surface: 186.368
 
 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


MMs02353094
NCID-ZINC01730046