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CHEMSTAR-ZINC04045144

 MMsINC code: MMs01089333
Type: Neutral
Formula: C33H38N2O3
SMILES:   O(C)c1ccc(cc1)C(=C(CC)c1c2c(n(c1)CC(O)CN1CCCC1)cccc2)c1ccc(O
C)cc1
InChI:   InChI=1/C33H38N2O3/c1-4-29(33(24-11-15-27(37-2)16-12-24)25-13-17-28(38-3)18-14-25)31-23-35(32-10-6-5-9-30(31)32)22-26(36)21-34-19-7-8-20-34/h5-6,9-18,23,26,36H,4,7-8,19-22H2,1-3H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.678 g/mol  logS: -7.10112  SlogP: 6.56799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109915  Sterimol/B1: 1.969  Sterimol/B2: 4.07074  Sterimol/B3: 7.36801
  Sterimol/B4: 8.18741  Sterimol/L: 21.616 
 
 Surface and Volume Properties
  Accessible surface: 820.382  Positive charged surface: 605.605  Negative charged surface: 213.13  Volume: 530.125
  Hydrophobic surface: 760.632  Hydrophilic surface: 59.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01089334
CHEMSTAR-ZINC04045144