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NCID-ZINC05202355

 MMsINC code: MMs02447954
Type: Neutral
Formula: C20H21NO6
SMILES:   O(C)C1=CC2C(C3=C2c2c(cc(O)c(OC)c2OC)CCC3NC=O)C1=O
InChI:   InChI=1/C20H21NO6/c1-25-13-7-10-15-14-9(6-12(23)19(26-2)20(14)27-3)4-5-11(21-8-22)17(15)16(10)18(13)24/h6-8,10-11,16,23H,4-5H2,1-3H3,(H,21,22)/t10-,11+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.389 g/mol  logS: -2.81096  SlogP: 1.58277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0961957  Sterimol/B1: 3.19749  Sterimol/B2: 4.19503  Sterimol/B3: 4.57938
  Sterimol/B4: 8.79404  Sterimol/L: 14.9833 
 
 Surface and Volume Properties
  Accessible surface: 583.422  Positive charged surface: 416.286  Negative charged surface: 142.719  Volume: 341
  Hydrophobic surface: 389.074  Hydrophilic surface: 194.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.