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IBS-ZINC01295484

 MMsINC code: MMs01766236
Type: Neutral
Formula: C26H19NO3
SMILES:   O1c2c(C=C(\C=C(/C(=O)c3ccccc3)\c3oc4c(n3)cccc4)C1C)cccc2
InChI:   InChI=1/C26H19NO3/c1-17-20(15-19-11-5-7-13-23(19)29-17)16-21(25(28)18-9-3-2-4-10-18)26-27-22-12-6-8-14-24(22)30-26/h2-17H,1H3/b21-16+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.442 g/mol  logS: -7.24467  SlogP: 5.9586  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0800411  Sterimol/B1: 2.25937  Sterimol/B2: 2.83179  Sterimol/B3: 4.62615
  Sterimol/B4: 10.4101  Sterimol/L: 17.9932 
 
 Surface and Volume Properties
  Accessible surface: 653.563  Positive charged surface: 374.024  Negative charged surface: 279.54  Volume: 381.5
  Hydrophobic surface: 579.357  Hydrophilic surface: 74.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.