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ENAMINE-ZINC03520104

 MMsINC code: MMs01488324
Type: Neutral
Formula: C22H21NO6
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OCc2ccc(cc2)C(OC)=O)=O)c1C
InChI:   InChI=1/C22H21NO6/c1-14-20(15(2)29-23-14)13-27-19-6-4-5-18(11-19)22(25)28-12-16-7-9-17(10-8-16)21(24)26-3/h4-11H,12-13H2,1-3H3

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Potential Energy
Epot(MMFF94)=98.7974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -5.00765  SlogP: 4.54684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445756  Sterimol/B1: 2.26736  Sterimol/B2: 3.63795  Sterimol/B3: 4.90033
  Sterimol/B4: 6.96122  Sterimol/L: 22.5652 
 
 Surface and Volume Properties
  Accessible surface: 713.247  Positive charged surface: 428.789  Negative charged surface: 284.458  Volume: 373.5
  Hydrophobic surface: 596.537  Hydrophilic surface: 116.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.