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PUBCHEM-ZINC01663208

 MMsINC code: MMs02818379
Type: Neutral
Formula: C29H23NO6
SMILES:   O(C(=O)C)c1ccc2n(c3c(c2c1C(OC)=O)cc1c(cccc1)c3OC(=O)C)Cc1ccc
cc1
InChI:   InChI=1/C29H23NO6/c1-17(31)35-24-14-13-23-25(26(24)29(33)34-3)22-15-20-11-7-8-12-21(20)28(36-18(2)32)27(22)30(23)16-19-9-5-4-6-10-19/h4-15H,16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.504 g/mol  logS: -8.15002  SlogP: 5.8996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131528  Sterimol/B1: 4.24635  Sterimol/B2: 5.01464  Sterimol/B3: 5.66288
  Sterimol/B4: 8.80329  Sterimol/L: 16.4043 
 
 Surface and Volume Properties
  Accessible surface: 719.563  Positive charged surface: 387.022  Negative charged surface: 314.056  Volume: 449.375
  Hydrophobic surface: 619.622  Hydrophilic surface: 99.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.