MMsINC Database Search


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MMsINC code: MMs01591757

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

o1c2c(cc1C(=O)\C=C\c1ccccc1OCC)cccc2

InChI:

InChI=1/C19H16O3/c1-2-21-17-9-5-3-7-14(17)11-12-16(20)19-13-15-8-4-6-10-18(15)22-19/h3-13H,2H2,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9303 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.93935	SlogP: 4.7276	Reactive groups: 1

Topological Properties
Globularity: 0.00390833	Sterimol/B1: 1.969	Sterimol/B2: 2.37824	Sterimol/B3: 2.37834
Sterimol/B4: 8.16971	Sterimol/L: 17.8654

Surface and Volume Properties
Accessible surface: 574.938	Positive charged surface: 325.749	Negative charged surface: 243.508	Volume: 292.125
Hydrophobic surface: 507.026	Hydrophilic surface: 67.912

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.