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CHEMDIV-ZINC01507947

 MMsINC code: MMs00866850
Type: Neutral
Formula: C29H26N2O5
SMILES:   O(Cc1ccccc1)c1cc2c([nH]c(C(OCC)=O)c2CCCN2C(=O)c3c(cccc3)C2=O
)cc1
InChI:   InChI=1/C29H26N2O5/c1-2-35-29(34)26-21(13-8-16-31-27(32)22-11-6-7-12-23(22)28(31)33)24-17-20(14-15-25(24)30-26)36-18-19-9-4-3-5-10-19/h3-7,9-12,14-15,17,30H,2,8,13,16,18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.536 g/mol  logS: -6.93591  SlogP: 5.41877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638819  Sterimol/B1: 2.3188  Sterimol/B2: 2.67691  Sterimol/B3: 4.74381
  Sterimol/B4: 14.6375  Sterimol/L: 18.5803 
 
 Surface and Volume Properties
  Accessible surface: 827.33  Positive charged surface: 502.111  Negative charged surface: 320.639  Volume: 461.875
  Hydrophobic surface: 668.088  Hydrophilic surface: 159.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.