MMsINC Database Search


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MMsINC code: MMs00814066

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

OC(=O)c1ccccc1\C(=N/O)\c1cc(C)c(cc1)C

InChI:

InChI=1/C16H15NO3/c1-10-7-8-12(9-11(10)2)15(17-20)13-5-3-4-6-14(13)16(18)19/h3-9,20H,1-2H3,(H,18,19)/b17-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.202 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -4.19015	SlogP: 3.22824	Reactive groups: 0

Topological Properties
Globularity: 0.235754	Sterimol/B1: 3.94744	Sterimol/B2: 4.29053	Sterimol/B3: 4.9839
Sterimol/B4: 6.13782	Sterimol/L: 13.0712

Surface and Volume Properties
Accessible surface: 494.141	Positive charged surface: 297.597	Negative charged surface: 196.544	Volume: 260.625
Hydrophobic surface: 357.752	Hydrophilic surface: 136.389

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00814067
CHEMBRIDGE-ZINC04952315