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NCID-ZINC05663354

 MMsINC code: MMs02484243
Type: Neutral
Formula: C21H29NO6
SMILES:   O(C)c1c(OC)c2C3=C(CC(O)C(O)CC3)C(NC(=O)C)CCc2cc1OC
InChI:   InChI=1/C21H29NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h9,15-17,24-25H,5-8,10H2,1-4H3,(H,22,23)/t15-,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.464 g/mol  logS: -2.30952  SlogP: 1.82257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31572  Sterimol/B1: 2.16973  Sterimol/B2: 3.80038  Sterimol/B3: 6.37103
  Sterimol/B4: 9.40026  Sterimol/L: 13.9872 
 
 Surface and Volume Properties
  Accessible surface: 627.786  Positive charged surface: 498.009  Negative charged surface: 129.778  Volume: 374.625
  Hydrophobic surface: 487.268  Hydrophilic surface: 140.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.