MMsINC Database Search


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MMsINC code: MMs02436453

Type: Neutral
Formula: C₁₉H₁₄O₃

SMILES:

O1C(OC)(c2c3c(cccc3ccc2)C1=O)c1ccccc1

InChI:

InChI=1/C19H14O3/c1-21-19(14-9-3-2-4-10-14)16-12-6-8-13-7-5-11-15(17(13)16)18(20)22-19/h2-12H,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7469 kcal/mol

Physical Properties
Molecular Weight: 290.318 g/mol	logS: -5.73339	SlogP: 4.1692	Reactive groups: 0

Topological Properties
Globularity: 0.161909	Sterimol/B1: 2.50246	Sterimol/B2: 2.72674	Sterimol/B3: 6.06137
Sterimol/B4: 7.59457	Sterimol/L: 13.7337

Surface and Volume Properties
Accessible surface: 485.645	Positive charged surface: 276.594	Negative charged surface: 199.264	Volume: 277.5
Hydrophobic surface: 435.919	Hydrophilic surface: 49.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.