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NCID-ZINC05028842

 MMsINC code: MMs02429796
Type: Neutral
Formula: C20H22O7
SMILES:   O1C2(C3C(CC2O)C(=O)c2c(cccc2OC(=O)C)C3(OC1(C)C)C)C=O
InChI:   InChI=1/C20H22O7/c1-10(22)25-13-7-5-6-12-15(13)16(24)11-8-14(23)20(9-21)17(11)19(12,4)26-18(2,3)27-20/h5-7,9,11,14,17,23H,8H2,1-4H3/t11-,14+,17-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.389 g/mol  logS: -3.65085  SlogP: 2.0525  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173038  Sterimol/B1: 4.09648  Sterimol/B2: 4.47945  Sterimol/B3: 4.85473
  Sterimol/B4: 6.57082  Sterimol/L: 14.4309 
 
 Surface and Volume Properties
  Accessible surface: 556.013  Positive charged surface: 346.676  Negative charged surface: 209.337  Volume: 333.875
  Hydrophobic surface: 373.842  Hydrophilic surface: 182.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.