MMsINC Database Search


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MMsINC code: MMs01755654

Type: Neutral
Formula: C₂₄H₁₈N₂O₅

SMILES:

o1cccc1C(Oc1cc2OC=C(C(=O)c2cc1CC)c1nc2c(n1C)cccc2)=O

InChI:

InChI=1/C24H18N2O5/c1-3-14-11-15-21(12-20(14)31-24(28)19-9-6-10-29-19)30-13-16(22(15)27)23-25-17-7-4-5-8-18(17)26(23)2/h4-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.735 kcal/mol

Physical Properties
Molecular Weight: 414.417 g/mol	logS: -6.94613	SlogP: 4.92327	Reactive groups: 1

Topological Properties
Globularity: 0.0488005	Sterimol/B1: 2.06245	Sterimol/B2: 2.29013	Sterimol/B3: 5.85968
Sterimol/B4: 6.96171	Sterimol/L: 21.4028

Surface and Volume Properties
Accessible surface: 683.978	Positive charged surface: 369.096	Negative charged surface: 314.882	Volume: 379.5
Hydrophobic surface: 567.171	Hydrophilic surface: 116.807

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.