MMsINC Database Search


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MMsINC code: MMs00178889

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C)c1c(cccc1OC)Cc1nccc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C20H21NO4/c1-22-17-7-5-6-14(20(17)25-4)10-16-15-12-19(24-3)18(23-2)11-13(15)8-9-21-16/h5-9,11-12H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.498 kcal/mol

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

Topological Properties
Globularity: 0.15926	Sterimol/B1: 3.23379	Sterimol/B2: 4.51579	Sterimol/B3: 6.24234
Sterimol/B4: 7.27271	Sterimol/L: 16.4998

Surface and Volume Properties
Accessible surface: 596.542	Positive charged surface: 479.413	Negative charged surface: 110.284	Volume: 328
Hydrophobic surface: 556.256	Hydrophilic surface: 40.286

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.