MMsINC Database Search


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MMsINC code: MMs03068090

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C)c1ccc(OC)cc1-c1[nH]c2c(cc(OC)cc2C)c1CC(O)=O

InChI:

InChI=1/C20H21NO5/c1-11-7-13(25-3)9-14-15(10-18(22)23)20(21-19(11)14)16-8-12(24-2)5-6-17(16)26-4/h5-9,21H,10H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.327 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.41244	SlogP: 3.79619	Reactive groups: 0

Topological Properties
Globularity: 0.0933064	Sterimol/B1: 2.35291	Sterimol/B2: 2.74093	Sterimol/B3: 5.20636
Sterimol/B4: 8.9036	Sterimol/L: 16.8949

Surface and Volume Properties
Accessible surface: 597.588	Positive charged surface: 443.561	Negative charged surface: 150.284	Volume: 336.25
Hydrophobic surface: 496.367	Hydrophilic surface: 101.221

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.