MMsINC Database Search


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MMsINC code: MMs02450792

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

O1c2c(cc3OCOc3c2)C(C(C)C1(O)C)c1ccccc1OC

InChI:

InChI=1/C19H20O5/c1-11-18(12-6-4-5-7-14(12)21-3)13-8-16-17(23-10-22-16)9-15(13)24-19(11,2)20/h4-9,11,18,20H,10H2,1-3H3/t11-,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.069 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -3.85124	SlogP: 3.2928	Reactive groups: 0

Topological Properties
Globularity: 0.286335	Sterimol/B1: 3.24131	Sterimol/B2: 4.1695	Sterimol/B3: 6.36476
Sterimol/B4: 7.76412	Sterimol/L: 12.5961

Surface and Volume Properties
Accessible surface: 539.703	Positive charged surface: 379.707	Negative charged surface: 159.996	Volume: 305.25
Hydrophobic surface: 405.945	Hydrophilic surface: 133.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.