MMsINC Database Search


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MMsINC code: MMs01798905

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1c2c(ccc(OCc3ccc(OC)cc3)c2)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C21H20O6/c1-13-17-9-8-16(26-12-14-4-6-15(24-2)7-5-14)10-19(17)27-21(23)18(13)11-20(22)25-3/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.918 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.26974	SlogP: 3.7962	Reactive groups: 1

Topological Properties
Globularity: 0.0418081	Sterimol/B1: 2.27172	Sterimol/B2: 3.39837	Sterimol/B3: 4.18838
Sterimol/B4: 6.20007	Sterimol/L: 22.453

Surface and Volume Properties
Accessible surface: 644.753	Positive charged surface: 429.32	Negative charged surface: 215.433	Volume: 345.125
Hydrophobic surface: 535.845	Hydrophilic surface: 108.908

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.