MMsINC Database Search


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MMsINC code: MMs02517290

Type: Neutral
Formula: C₁₉H₁₃NO₃

SMILES:

O1c2c(cc(cc2)C)C(\C=C/c2ccccc2O)=C(C#N)C1=O

InChI:

InChI=1/C19H13NO3/c1-12-6-9-18-15(10-12)14(16(11-20)19(22)23-18)8-7-13-4-2-3-5-17(13)21/h2-10,21H,1H3/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.977 kcal/mol

Physical Properties
Molecular Weight: 303.317 g/mol	logS: -5.86669	SlogP: 3.6102	Reactive groups: 0

Topological Properties
Globularity: 0.444145	Sterimol/B1: 3.5526	Sterimol/B2: 3.77301	Sterimol/B3: 5.61518
Sterimol/B4: 6.30615	Sterimol/L: 12.3382

Surface and Volume Properties
Accessible surface: 490.161	Positive charged surface: 255.493	Negative charged surface: 234.668	Volume: 286.875
Hydrophobic surface: 336.292	Hydrophilic surface: 153.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.