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IBS-ZINC04043096

 MMsINC code: MMs01877324
Type: Neutral
Formula: C21H25NO6
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1Oc1c2c(ccc1)cccc2
InChI:   InChI=1/C21H25NO6/c1-12(23)22-17-18(24)19-16(11-25-21(2,3)28-19)27-20(17)26-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,16-20,24H,11H2,1-3H3,(H,22,23)/t16-,17-,18-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.432 g/mol  logS: -4.60724  SlogP: 1.9606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851338  Sterimol/B1: 2.32545  Sterimol/B2: 2.97627  Sterimol/B3: 4.28169
  Sterimol/B4: 9.68061  Sterimol/L: 16.8612 
 
 Surface and Volume Properties
  Accessible surface: 626.989  Positive charged surface: 397.105  Negative charged surface: 218.452  Volume: 363.125
  Hydrophobic surface: 503.151  Hydrophilic surface: 123.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.