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NCID-ZINC01596010

 MMsINC code: MMs02250171
Type: Neutral
Formula: C20H22O6
SMILES:   O(C)c1c2c(c3c(c1)C(CC(O)=O)C(CC3)(C(O)=O)C)c(OC)ccc2
InChI:   InChI=1/C20H22O6/c1-20(19(23)24)8-7-11-13(14(20)10-17(21)22)9-16(26-3)12-5-4-6-15(25-2)18(11)12/h4-6,9,14H,7-8,10H2,1-3H3,(H,21,22)(H,23,24)/t14-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.39 g/mol  logS: -3.80405  SlogP: 3.45237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146651  Sterimol/B1: 2.18981  Sterimol/B2: 3.64628  Sterimol/B3: 6.16817
  Sterimol/B4: 8.82853  Sterimol/L: 13.0489 
 
 Surface and Volume Properties
  Accessible surface: 556.329  Positive charged surface: 387.785  Negative charged surface: 158.28  Volume: 328.375
  Hydrophobic surface: 388.112  Hydrophilic surface: 168.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02250172
NCID-ZINC01596010