MMsINC Database Search


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MMsINC code: MMs02819344

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C)c1cc(ccc1OC)Cc1ncc2cc(OC)c(OC)cc2c1

InChI:

InChI=1/C20H21NO4/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/h5-6,8-12H,7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.286 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.16199	SlogP: 3.85997	Reactive groups: 0

Topological Properties
Globularity: 0.091575	Sterimol/B1: 3.03538	Sterimol/B2: 3.21359	Sterimol/B3: 5.46024
Sterimol/B4: 6.79229	Sterimol/L: 16.645

Surface and Volume Properties
Accessible surface: 625.114	Positive charged surface: 508.368	Negative charged surface: 105.883	Volume: 333.125
Hydrophobic surface: 586.654	Hydrophilic surface: 38.46

Pharmacophoric Properties
Hydrogen bond donors: 0	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.