MMsINC Database Search


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MMsINC code: MMs02187214

Type: Neutral
Formula: C₂₀H₁₄O₂

SMILES:

O(C)c1ccc(cc1)-c1c2c3c(C=CC2=O)cccc3cc1

InChI:

InChI=1/C20H14O2/c1-22-16-9-5-13(6-10-16)17-11-7-14-3-2-4-15-8-12-18(21)20(17)19(14)15/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.349 kcal/mol

Physical Properties
Molecular Weight: 286.33 g/mol	logS: -6.67265	SlogP: 4.7249	Reactive groups: 1

Topological Properties
Globularity: 0.0416842	Sterimol/B1: 2.52748	Sterimol/B2: 3.88902	Sterimol/B3: 4.51586
Sterimol/B4: 5.41927	Sterimol/L: 16.284

Surface and Volume Properties
Accessible surface: 507.547	Positive charged surface: 302.64	Negative charged surface: 189.768	Volume: 281.75
Hydrophobic surface: 476.682	Hydrophilic surface: 30.865

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.