MMsINC Database Search


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MMsINC code: MMs02299830

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

O1CC(Cc2ccc(OC)cc2)C(=O)c2c1cc(OC)cc2OC

InChI:

InChI=1/C19H20O5/c1-21-14-6-4-12(5-7-14)8-13-11-24-17-10-15(22-2)9-16(23-3)18(17)19(13)20/h4-7,9-10,13H,8,11H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5175 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -3.626	SlogP: 3.14637	Reactive groups: 0

Topological Properties
Globularity: 0.0624399	Sterimol/B1: 2.80463	Sterimol/B2: 3.46644	Sterimol/B3: 3.80409
Sterimol/B4: 7.29764	Sterimol/L: 17.0289

Surface and Volume Properties
Accessible surface: 573.664	Positive charged surface: 438.684	Negative charged surface: 134.98	Volume: 316.75
Hydrophobic surface: 518.524	Hydrophilic surface: 55.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.