MMsINC Database Search


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MMsINC code: MMs02268709

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O1C2C(c3c1cc(OC)cc3)COc1cc(OC)ccc12

InChI:

InChI=1/C17H16O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8,14,17H,9H2,1-2H3/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2018 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.56157	SlogP: 3.409	Reactive groups: 0

Topological Properties
Globularity: 0.0346494	Sterimol/B1: 2.27415	Sterimol/B2: 3.06376	Sterimol/B3: 4.08415
Sterimol/B4: 5.36734	Sterimol/L: 17.636

Surface and Volume Properties
Accessible surface: 516.528	Positive charged surface: 376.424	Negative charged surface: 140.104	Volume: 266.75
Hydrophobic surface: 476.737	Hydrophilic surface: 39.791

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.