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NCID-ZINC04946117

 MMsINC code: MMs02417795
Type: Neutral
Formula: C20H18O7
SMILES:   OC1c2c(C(O)CC1CC)c(O)c1c(C(=O)c3c(C1=O)c(O)ccc3)c2O
InChI:   InChI=1/C20H18O7/c1-2-7-6-10(22)12-13(16(7)23)20(27)14-15(19(12)26)18(25)11-8(17(14)24)4-3-5-9(11)21/h3-5,7,10,16,21-23,26-27H,2,6H2,1H3/t7-,10-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.357 g/mol  logS: -3.61056  SlogP: 2.2665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032323  Sterimol/B1: 2.54826  Sterimol/B2: 3.78801  Sterimol/B3: 4.51406
  Sterimol/B4: 4.58278  Sterimol/L: 17.1944 
 
 Surface and Volume Properties
  Accessible surface: 559.732  Positive charged surface: 362.395  Negative charged surface: 197.336  Volume: 321.875
  Hydrophobic surface: 312.366  Hydrophilic surface: 247.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: no related molecules available.