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NCID-ZINC05731965

 MMsINC code: MMs02491244
Type: Ionized
Formula: C20H17O7-
SMILES:   O1c2cc(ccc2OC1)CC(\C(=C\c1cc2OCOc2cc1)\C(=O)[O-])CO
InChI:   InChI=1/C20H18O7/c21-9-14(5-12-1-3-16-18(7-12)26-10-24-16)15(20(22)23)6-13-2-4-17-19(8-13)27-11-25-17/h1-4,6-8,14,21H,5,9-11H2,(H,22,23)/p-1/b15-6+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.349 g/mol  logS: -3.42365  SlogP: 1.12847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143956  Sterimol/B1: 4.09958  Sterimol/B2: 4.12102  Sterimol/B3: 5.47429
  Sterimol/B4: 6.59028  Sterimol/L: 13.9148 
 
 Surface and Volume Properties
  Accessible surface: 588.535  Positive charged surface: 358.811  Negative charged surface: 229.724  Volume: 330
  Hydrophobic surface: 379.468  Hydrophilic surface: 209.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02491243
NCID-ZINC05731965