MMsINC Database Search


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MMsINC code: MMs02171133

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1)C(=O)\C(=C\c1c(C(OC)=O)c([nH]c1C)C)\C#N

InChI:

InChI=1/C19H18N2O4/c1-11-16(17(12(2)21-11)19(23)25-4)9-14(10-20)18(22)13-5-7-15(24-3)8-6-13/h5-9,21H,1-4H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.511 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.85258	SlogP: 3.21662	Reactive groups: 1

Topological Properties
Globularity: 0.0668063	Sterimol/B1: 2.44596	Sterimol/B2: 3.43174	Sterimol/B3: 4.58012
Sterimol/B4: 8.71553	Sterimol/L: 17.7265

Surface and Volume Properties
Accessible surface: 607.584	Positive charged surface: 381.66	Negative charged surface: 225.924	Volume: 322.5
Hydrophobic surface: 457.731	Hydrophilic surface: 149.853

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.