MMsINC Database Search


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MMsINC code: MMs01545951

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

o1c2c(cc(OC)cc2)c(C)c1C(OCc1cc(ccc1OC)C(=O)C)=O

InChI:

InChI=1/C21H20O6/c1-12-17-10-16(24-3)6-8-19(17)27-20(12)21(23)26-11-15-9-14(13(2)22)5-7-18(15)25-4/h5-10H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.474 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.70626	SlogP: 4.58442	Reactive groups: 0

Topological Properties
Globularity: 0.00722813	Sterimol/B1: 1.969	Sterimol/B2: 2.46922	Sterimol/B3: 2.50918
Sterimol/B4: 9.66115	Sterimol/L: 18.7928

Surface and Volume Properties
Accessible surface: 655.429	Positive charged surface: 438.388	Negative charged surface: 211.364	Volume: 345.125
Hydrophobic surface: 560.062	Hydrophilic surface: 95.367

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.