MMsINC Database Search


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MMsINC code: MMs02160731

Type: Neutral
Formula: C₂₀H₁₄O₂

SMILES:

O1C\C(=C/c2cc3c(cc2)cccc3)\C(=O)c2c1cccc2

InChI:

InChI=1/C20H14O2/c21-20-17(13-22-19-8-4-3-7-18(19)20)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-12H,13H2/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3573 kcal/mol

Physical Properties
Molecular Weight: 286.33 g/mol	logS: -6.0502	SlogP: 4.4985	Reactive groups: 1

Topological Properties
Globularity: 0.0504529	Sterimol/B1: 3.04596	Sterimol/B2: 3.25793	Sterimol/B3: 3.69457
Sterimol/B4: 5.60637	Sterimol/L: 16.5581

Surface and Volume Properties
Accessible surface: 517.88	Positive charged surface: 271.225	Negative charged surface: 236.629	Volume: 279.75
Hydrophobic surface: 463.125	Hydrophilic surface: 54.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.