MMsINC Database Search


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MMsINC code: MMs00767754

Type: Neutral
Formula: C₁₉H₁₅NO₃

SMILES:

O(C(=O)c1c2c(n(c1)C(=O)\C=C\c1ccccc1)cccc2)C

InChI:

InChI=1/C19H15NO3/c1-23-19(22)16-13-20(17-10-6-5-9-15(16)17)18(21)12-11-14-7-3-2-4-8-14/h2-13H,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8121 kcal/mol

Physical Properties
Molecular Weight: 305.333 g/mol	logS: -4.61155	SlogP: 3.7815	Reactive groups: 0

Topological Properties
Globularity: 0.00269511	Sterimol/B1: 2.27918	Sterimol/B2: 2.37514	Sterimol/B3: 2.37524
Sterimol/B4: 10.2144	Sterimol/L: 16.1555

Surface and Volume Properties
Accessible surface: 566.054	Positive charged surface: 305.146	Negative charged surface: 254.932	Volume: 297.125
Hydrophobic surface: 482.627	Hydrophilic surface: 83.427

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.