MMsINC Database Search


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MMsINC code: MMs02807269

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(OC)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H23NO4/c1-12-18(14-8-6-7-9-15(14)21-12)19(24-4)13-10-16(22-2)20(25-5)17(11-13)23-3/h6-11,19,21H,1-5H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.136 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.02341	SlogP: 4.33342	Reactive groups: 0

Topological Properties
Globularity: 0.317151	Sterimol/B1: 2.38161	Sterimol/B2: 3.43887	Sterimol/B3: 6.14136
Sterimol/B4: 9.39361	Sterimol/L: 14.138

Surface and Volume Properties
Accessible surface: 594.304	Positive charged surface: 463.294	Negative charged surface: 126.857	Volume: 336.75
Hydrophobic surface: 546.09	Hydrophilic surface: 48.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.