MMsINC Database Search


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MMsINC code: MMs02726542

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N\N=C\c1cc(OC(C)C)ccc1

InChI:

InChI=1/C20H24N2O5/c1-13(2)27-16-8-6-7-14(9-16)12-21-22-20(23)15-10-17(24-3)19(26-5)18(11-15)25-4/h6-13H,1-5H3,(H,22,23)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.943 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -4.39409	SlogP: 3.2635	Reactive groups: 0

Topological Properties
Globularity: 0.0149027	Sterimol/B1: 2.48085	Sterimol/B2: 4.11086	Sterimol/B3: 4.75204
Sterimol/B4: 6.53722	Sterimol/L: 21.3001

Surface and Volume Properties
Accessible surface: 701.232	Positive charged surface: 519.14	Negative charged surface: 182.092	Volume: 361.75
Hydrophobic surface: 557.353	Hydrophilic surface: 143.879

Pharmacophoric Properties
Hydrogen bond donors: 1	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.