MMsINC Database Search


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MMsINC code: MMs01246664

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(OCc1ccccc1)=O

InChI:

InChI=1/C19H20O5/c1-21-16-11-15(12-17(22-2)19(16)23-3)9-10-18(20)24-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.714 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -4.19147	SlogP: 3.7354	Reactive groups: 0

Topological Properties
Globularity: 0.0355411	Sterimol/B1: 1.969	Sterimol/B2: 3.41387	Sterimol/B3: 3.84837
Sterimol/B4: 8.76933	Sterimol/L: 18.3675

Surface and Volume Properties
Accessible surface: 640.994	Positive charged surface: 443.11	Negative charged surface: 197.884	Volume: 321.125
Hydrophobic surface: 571.655	Hydrophilic surface: 69.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.