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NCID-ZINC06040514

 MMsINC code: MMs02518824
Type: Neutral
Formula: C33H39NO6
SMILES:   O1C2C(OC1(C)C)C(OCc1ccccc1)C1C(N(OC1)Cc1ccccc1)C(OC)C2OCc1cc
ccc1
InChI:   InChI=1/C33H39NO6/c1-33(2)39-31-28(36-20-24-15-9-5-10-16-24)26-22-38-34(19-23-13-7-4-8-14-23)27(26)29(35-3)30(32(31)40-33)37-21-25-17-11-6-12-18-25/h4-18,26-32H,19-22H2,1-3H3/t26-,27-,28-,29-,30-,31-,32+/m1/s1

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Potential Energy
Epot(MMFF94)=225.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.676 g/mol  logS: -6.75618  SlogP: 5.9373  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.216704  Sterimol/B1: 2.19069  Sterimol/B2: 5.06727  Sterimol/B3: 8.95461
  Sterimol/B4: 11.1469  Sterimol/L: 19.2485 
 
 Surface and Volume Properties
  Accessible surface: 863.136  Positive charged surface: 548.981  Negative charged surface: 314.155  Volume: 540.5
  Hydrophobic surface: 797.231  Hydrophilic surface: 65.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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: no related molecules available.