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PUBCHEM-ZINC05581730

 MMsINC code: MMs03313550
Type: Neutral
Formula: C29H26N2O7
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2c(c3c1cccc3)ccc1c3c([
nH]c12)cccc3
InChI:   InChI=1/C29H26N2O7/c1-15(32)36-24-14-35-29(28(38-17(3)34)27(24)37-16(2)33)31-23-11-7-5-9-19(23)21-13-12-20-18-8-4-6-10-22(18)30-25(20)26(21)31/h4-13,24,27-30H,14H2,1-3H3/t24-,27+,28+,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.534 g/mol  logS: -6.97085  SlogP: 4.8484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167892  Sterimol/B1: 2.42702  Sterimol/B2: 4.72045  Sterimol/B3: 7.3562
  Sterimol/B4: 10.0743  Sterimol/L: 17.1287 
 
 Surface and Volume Properties
  Accessible surface: 760.184  Positive charged surface: 415.839  Negative charged surface: 322.117  Volume: 472.5
  Hydrophobic surface: 665.871  Hydrophilic surface: 94.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.