MMsINC Database Search


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MMsINC code: MMs00811052

Type: Neutral
Formula: C₂₅H₁₉NO₃

SMILES:

O(c1cc(ccc1)\C=C\c1nc2c(cc1)cccc2OC(=O)C)c1ccccc1

InChI:

InChI=1/C25H19NO3/c1-18(27)28-24-12-6-8-20-14-16-21(26-25(20)24)15-13-19-7-5-11-23(17-19)29-22-9-3-2-4-10-22/h2-17H,1H3/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.066 kcal/mol

Physical Properties
Molecular Weight: 381.431 g/mol	logS: -6.50985	SlogP: 6.1228	Reactive groups: 0

Topological Properties
Globularity: 0.0685039	Sterimol/B1: 2.42353	Sterimol/B2: 2.43864	Sterimol/B3: 6.0693
Sterimol/B4: 9.6348	Sterimol/L: 17.9779

Surface and Volume Properties
Accessible surface: 674.805	Positive charged surface: 356.334	Negative charged surface: 313.587	Volume: 372.625
Hydrophobic surface: 623.797	Hydrophilic surface: 51.008

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.