MMsINC Database Search


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MMsINC code: MMs02844861

Type: Neutral
Formula: C₂₃H₂₄N₂O₅

SMILES:

O(C)c1cc(ccc1OC)\C(=N/OCC=C)\c1nccc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C23H24N2O5/c1-6-11-30-25-22(16-7-8-18(26-2)19(13-16)27-3)23-17-14-21(29-5)20(28-4)12-15(17)9-10-24-23/h6-10,12-14H,1,11H2,2-5H3/b25-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.53 kcal/mol

Physical Properties
Molecular Weight: 408.454 g/mol	logS: -5.15565	SlogP: 4.2242	Reactive groups: 0

Topological Properties
Globularity: 0.226506	Sterimol/B1: 1.98644	Sterimol/B2: 5.70503	Sterimol/B3: 6.17415
Sterimol/B4: 10.6838	Sterimol/L: 15.6409

Surface and Volume Properties
Accessible surface: 718.999	Positive charged surface: 557.225	Negative charged surface: 156.363	Volume: 394
Hydrophobic surface: 608.012	Hydrophilic surface: 110.987

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: 1

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Ions/Tautomers related molecules: no related molecules available.