MMsINC Database Search


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MMsINC code: MMs02662746

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O(C(=O)c1ccc(OCC)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H16O3/c1-2-21-17-10-8-15(9-11-17)19(20)22-18-12-7-14-5-3-4-6-16(14)13-18/h3-13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0236 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.75441	SlogP: 4.4577	Reactive groups: 0

Topological Properties
Globularity: 0.0345118	Sterimol/B1: 2.8289	Sterimol/B2: 3.50664	Sterimol/B3: 3.88151
Sterimol/B4: 4.58123	Sterimol/L: 19.1662

Surface and Volume Properties
Accessible surface: 569.174	Positive charged surface: 321.649	Negative charged surface: 236.019	Volume: 288.375
Hydrophobic surface: 507.044	Hydrophilic surface: 62.13

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.