MMsINC Database Search


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MMsINC code: MMs00107457

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O1C(=C\C(=C\c2ccc(OCC)cc2)\C1=O)c1ccccc1

InChI:

InChI=1/C19H16O3/c1-2-21-17-10-8-14(9-11-17)12-16-13-18(22-19(16)20)15-6-4-3-5-7-15/h3-13H,2H2,1H3/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2991 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.46793	SlogP: 4.0666	Reactive groups: 0

Topological Properties
Globularity: 0.0143492	Sterimol/B1: 2.74869	Sterimol/B2: 2.80756	Sterimol/B3: 2.91884
Sterimol/B4: 6.02938	Sterimol/L: 19.0062

Surface and Volume Properties
Accessible surface: 563.353	Positive charged surface: 329.11	Negative charged surface: 234.243	Volume: 292.625
Hydrophobic surface: 486.755	Hydrophilic surface: 76.598

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.