MMsINC Database Search


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MMsINC code: MMs02004939

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

Oc1ccc(cc1)C1NC(=O)NC(=C1C(OCC)=O)c1ccccc1

InChI:

InChI=1/C19H18N2O4/c1-2-25-18(23)15-16(12-6-4-3-5-7-12)20-19(24)21-17(15)13-8-10-14(22)11-9-13/h3-11,17,22H,2H2,1H3,(H2,20,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5497 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.24336	SlogP: 2.816	Reactive groups: 0

Topological Properties
Globularity: 0.19029	Sterimol/B1: 2.5676	Sterimol/B2: 2.7491	Sterimol/B3: 5.19812
Sterimol/B4: 9.52539	Sterimol/L: 14.3225

Surface and Volume Properties
Accessible surface: 556.349	Positive charged surface: 351.159	Negative charged surface: 205.19	Volume: 315.5
Hydrophobic surface: 382.274	Hydrophilic surface: 174.075

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.