MMsINC Database Search


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MMsINC code: MMs02496557

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O1c2cc(C\C=C/c3ccc(OC)cc3)c(O)cc2OC1

InChI:

InChI=1/C17H16O4/c1-19-14-7-5-12(6-8-14)3-2-4-13-9-16-17(10-15(13)18)21-11-20-16/h2-3,5-10,18H,4,11H2,1H3/b3-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5378 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.96406	SlogP: 3.38537	Reactive groups: 0

Topological Properties
Globularity: 0.0902124	Sterimol/B1: 2.27514	Sterimol/B2: 3.52411	Sterimol/B3: 4.37786
Sterimol/B4: 5.77652	Sterimol/L: 16.8548

Surface and Volume Properties
Accessible surface: 519.015	Positive charged surface: 358.732	Negative charged surface: 160.283	Volume: 270.75
Hydrophobic surface: 413.605	Hydrophilic surface: 105.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.