MMsINC Database Search


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MMsINC code: MMs02814404

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C)c1cc(ccc1OC)-c1nc(cc2c1cc(OC)c(OC)c2)C

InChI:

InChI=1/C20H21NO4/c1-12-8-14-10-18(24-4)19(25-5)11-15(14)20(21-12)13-6-7-16(22-2)17(9-13)23-3/h6-11H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.951 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.91471	SlogP: 4.24462	Reactive groups: 0

Topological Properties
Globularity: 0.0740764	Sterimol/B1: 2.03828	Sterimol/B2: 2.50169	Sterimol/B3: 4.86355
Sterimol/B4: 10.6964	Sterimol/L: 15.9333

Surface and Volume Properties
Accessible surface: 603.257	Positive charged surface: 474.303	Negative charged surface: 117.116	Volume: 330.75
Hydrophobic surface: 559.08	Hydrophilic surface: 44.177

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.