MMsINC Database Search


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MMsINC code: MMs00121902

Type: Neutral
Formula: C₂₀H₁₅NO₃

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1)\C=N\c1ccc(O)cc1

InChI:

InChI=1/C20H15NO3/c22-18-10-8-17(9-11-18)21-14-15-6-12-19(13-7-15)24-20(23)16-4-2-1-3-5-16/h1-14,22H/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6631 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -5.06173	SlogP: 4.362	Reactive groups: 0

Topological Properties
Globularity: 0.0237889	Sterimol/B1: 2.66755	Sterimol/B2: 3.67646	Sterimol/B3: 3.87385
Sterimol/B4: 3.95385	Sterimol/L: 21.0175

Surface and Volume Properties
Accessible surface: 602.122	Positive charged surface: 335.164	Negative charged surface: 266.958	Volume: 307.125
Hydrophobic surface: 502.718	Hydrophilic surface: 99.404

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.