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PUBCHEM-ZINC02021094

 MMsINC code: MMs02856393
Type: Neutral
Formula: C24H27NO6
SMILES:   O(C)C1=CC=C2C(=CC1=O)C(NC(=O)\C=C\C)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C24H27NO6/c1-6-7-21(27)25-17-10-8-14-12-20(29-3)23(30-4)24(31-5)22(14)15-9-11-19(28-2)18(26)13-16(15)17/h6-7,9,11-13,17H,8,10H2,1-5H3,(H,25,27)/b7-6+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.481 g/mol  logS: -4.99766  SlogP: 3.14227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.245566  Sterimol/B1: 2.4756  Sterimol/B2: 3.27663  Sterimol/B3: 6.48385
  Sterimol/B4: 11.1633  Sterimol/L: 15.9101 
 
 Surface and Volume Properties
  Accessible surface: 698.101  Positive charged surface: 535.629  Negative charged surface: 162.472  Volume: 406.125
  Hydrophobic surface: 586.14  Hydrophilic surface: 111.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.