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SIAL-ZINC03124394

 MMsINC code: MMs03915226
Type: Neutral
Formula: C28H33NO5
SMILES:   O(Cc1ccccc1)c1c(OC)c2c(cc1OC)CCN(C)C2Cc1cc(OC)c(OC)cc1
InChI:   InChI=1/C28H33NO5/c1-29-14-13-21-17-25(32-4)27(34-18-19-9-7-6-8-10-19)28(33-5)26(21)22(29)15-20-11-12-23(30-2)24(16-20)31-3/h6-12,16-17,22H,13-15,18H2,1-5H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.574 g/mol  logS: -5.28937  SlogP: 5.43354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253609  Sterimol/B1: 2.86287  Sterimol/B2: 3.73348  Sterimol/B3: 7.45771
  Sterimol/B4: 9.89367  Sterimol/L: 18.0719 
 
 Surface and Volume Properties
  Accessible surface: 742.95  Positive charged surface: 575.532  Negative charged surface: 167.418  Volume: 462.25
  Hydrophobic surface: 710.412  Hydrophilic surface: 32.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03915227
SIAL-ZINC03124394