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NCID-ZINC05202364

 MMsINC code: MMs02447959
Type: Neutral
Formula: C21H23NO6
SMILES:   O(C)C1=CC2C(C3=C2c2c(cc(OC)c(OC)c2OC)CCC3NC=O)C1=O
InChI:   InChI=1/C21H23NO6/c1-25-13-8-11-16-15-10(7-14(26-2)20(27-3)21(15)28-4)5-6-12(22-9-23)18(16)17(11)19(13)24/h7-9,11-12,17H,5-6H2,1-4H3,(H,22,23)/t11-,12+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.416 g/mol  logS: -3.22329  SlogP: 1.88577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0942643  Sterimol/B1: 3.17208  Sterimol/B2: 3.76319  Sterimol/B3: 6.41609
  Sterimol/B4: 6.91132  Sterimol/L: 14.9 
 
 Surface and Volume Properties
  Accessible surface: 598.812  Positive charged surface: 446.223  Negative charged surface: 127.733  Volume: 357.5
  Hydrophobic surface: 435.635  Hydrophilic surface: 163.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.