MMsINC Database Search


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MMsINC code: MMs02348946

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1cc(ccc1OC)CC1N=Cc2cc(OC)c(OC)cc2C1

InChI:

InChI=1/C20H23NO4/c1-22-17-6-5-13(8-18(17)23-2)7-16-9-14-10-19(24-3)20(25-4)11-15(14)12-21-16/h5-6,8,10-12,16H,7,9H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.533 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -3.70052	SlogP: 3.30724	Reactive groups: 0

Topological Properties
Globularity: 0.0782049	Sterimol/B1: 2.83789	Sterimol/B2: 3.9113	Sterimol/B3: 4.36947
Sterimol/B4: 7.01606	Sterimol/L: 17.2326

Surface and Volume Properties
Accessible surface: 637.354	Positive charged surface: 529.545	Negative charged surface: 107.809	Volume: 337.625
Hydrophobic surface: 577.761	Hydrophilic surface: 59.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.