MMsINC Database Search


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MMsINC code: MMs03779432

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O1C2C(c3c1cc(OC)c(O)c3C)COc1c2cccc1

InChI:

InChI=1/C17H16O4/c1-9-15-11-8-20-12-6-4-3-5-10(12)17(11)21-13(15)7-14(19-2)16(9)18/h3-7,11,17-18H,8H2,1-2H3/t11-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.645 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.30971	SlogP: 3.41442	Reactive groups: 0

Topological Properties
Globularity: 0.0354191	Sterimol/B1: 2.01742	Sterimol/B2: 2.53485	Sterimol/B3: 3.47226
Sterimol/B4: 7.25673	Sterimol/L: 15.0946

Surface and Volume Properties
Accessible surface: 497.033	Positive charged surface: 345.544	Negative charged surface: 151.489	Volume: 264.875
Hydrophobic surface: 427.789	Hydrophilic surface: 69.244

Pharmacophoric Properties
Hydrogen bond donors: 1	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.