MMsINC Database Search


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MMsINC code: MMs00296277

Type: Neutral
Formula: C₂₅H₂₀O₄

SMILES:

o1c2c(cc1\C=C\C(=O)c1ccc(OC)cc1OCc1ccccc1)cccc2

InChI:

InChI=1/C25H20O4/c1-27-20-11-13-22(25(16-20)28-17-18-7-3-2-4-8-18)23(26)14-12-21-15-19-9-5-6-10-24(19)29-21/h2-16H,17H2,1H3/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.313 kcal/mol

Physical Properties
Molecular Weight: 384.431 g/mol	logS: -7.43042	SlogP: 6.1829	Reactive groups: 1

Topological Properties
Globularity: 0.0251754	Sterimol/B1: 2.3137	Sterimol/B2: 3.61745	Sterimol/B3: 3.61821
Sterimol/B4: 12.5062	Sterimol/L: 18.4049

Surface and Volume Properties
Accessible surface: 703.948	Positive charged surface: 413.945	Negative charged surface: 284.245	Volume: 376.375
Hydrophobic surface: 655.563	Hydrophilic surface: 48.385

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00296278
ASINEX-ZINC04012929