MMsINC Database Search


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MMsINC code: MMs02383635

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

O1C(OC2C(OC(OC2)c2ccccc2)C1CO)c1ccccc1

InChI:

InChI=1/C19H20O5/c20-11-15-17-16(23-19(22-15)14-9-5-2-6-10-14)12-21-18(24-17)13-7-3-1-4-8-13/h1-10,15-20H,11-12H2/t15-,16+,17-,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1548 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -3.5535	SlogP: 2.7667	Reactive groups: 0

Topological Properties
Globularity: 0.0371899	Sterimol/B1: 2.82886	Sterimol/B2: 3.76972	Sterimol/B3: 4.53242
Sterimol/B4: 5.85408	Sterimol/L: 18.0893

Surface and Volume Properties
Accessible surface: 586.605	Positive charged surface: 368.065	Negative charged surface: 218.54	Volume: 309.75
Hydrophobic surface: 521.343	Hydrophilic surface: 65.262

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

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.