MMsINC Database Search


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MMsINC code: MMs01322953

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)N(CCC#N)c1ccccc1)=O

InChI:

InChI=1/C19H18N2O4/c1-14-7-5-10-16(18(14)23)19(24)25-13-17(22)21(12-6-11-20)15-8-3-2-4-9-15/h2-5,7-10,23H,6,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.266 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.71486	SlogP: 2.8043	Reactive groups: 0

Topological Properties
Globularity: 0.0398553	Sterimol/B1: 3.61722	Sterimol/B2: 3.70823	Sterimol/B3: 5.31481
Sterimol/B4: 6.59145	Sterimol/L: 17.782

Surface and Volume Properties
Accessible surface: 611.186	Positive charged surface: 358.141	Negative charged surface: 253.045	Volume: 326.125
Hydrophobic surface: 432.258	Hydrophilic surface: 178.928

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.