MMsINC Database Search


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MMsINC code: MMs01731755

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1O)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C19H18N2O4/c1-25-16-7-6-10(8-15(16)22)17-18-12(9-14(21-17)19(23)24)11-4-2-3-5-13(11)20-18/h2-8,14,17,20-22H,9H2,1H3,(H,23,24)/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7561 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.20424	SlogP: 2.66587	Reactive groups: 0

Topological Properties
Globularity: 0.142666	Sterimol/B1: 2.09521	Sterimol/B2: 5.44127	Sterimol/B3: 5.79701
Sterimol/B4: 7.64207	Sterimol/L: 14.9724

Surface and Volume Properties
Accessible surface: 577.95	Positive charged surface: 380.083	Negative charged surface: 193.008	Volume: 311.625
Hydrophobic surface: 398.092	Hydrophilic surface: 179.858

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.