MMsINC Database Search


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MMsINC code: MMs02032260

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O=C1C(=CC(=Nc2cc(ccc2)C(O)=O)C=C1C(C)C)C(C)C

InChI:

InChI=1/C19H21NO3/c1-11(2)16-9-15(10-17(12(3)4)18(16)21)20-14-7-5-6-13(8-14)19(22)23/h5-12H,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4376 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.39653	SlogP: 4.2048	Reactive groups: 1

Topological Properties
Globularity: 0.117196	Sterimol/B1: 2.7448	Sterimol/B2: 3.09166	Sterimol/B3: 5.17312
Sterimol/B4: 7.09918	Sterimol/L: 15.9236

Surface and Volume Properties
Accessible surface: 575.504	Positive charged surface: 360.55	Negative charged surface: 214.954	Volume: 311.25
Hydrophobic surface: 379.487	Hydrophilic surface: 196.017

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02032261
IFLAB-ZINC04269589