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NCID-ZINC05808226

 MMsINC code: MMs02498267
Type: Neutral
Formula: C34H45N3O5
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C(NCC(NC(OC(C)(C)C)=O)C(=O)N(CC)CC)COC
c1ccccc1
InChI:   InChI=1/C34H45N3O5/c1-6-37(7-2)32(38)30(36-33(39)42-34(3,4)5)22-35-31(25-40-23-26-14-10-8-11-15-26)28-18-20-29(21-19-28)41-24-27-16-12-9-13-17-27/h8-21,30-31,35H,6-7,22-25H2,1-5H3,(H,36,39)/t30-,31+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 575.75 g/mol  logS: -6.80622  SlogP: 6.5031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227452  Sterimol/B1: 3.89003  Sterimol/B2: 5.21916  Sterimol/B3: 6.84814
  Sterimol/B4: 10.1826  Sterimol/L: 22.0081 
 
 Surface and Volume Properties
  Accessible surface: 987.13  Positive charged surface: 650.351  Negative charged surface: 336.779  Volume: 594
  Hydrophobic surface: 836.753  Hydrophilic surface: 150.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02498268
NCID-ZINC05808226