MMsINC Database Search


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MMsINC code: MMs03441036

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1ccncc1)CC(O)=O

InChI:

InChI=1/C16H16N2O4/c1-22-13-4-2-11(3-5-13)14(10-15(19)20)18-16(21)12-6-8-17-9-7-12/h2-9,14H,10H2,1H3,(H,18,21)(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6264 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -1.96891	SlogP: 2.1315	Reactive groups: 0

Topological Properties
Globularity: 0.0785461	Sterimol/B1: 2.26612	Sterimol/B2: 3.36552	Sterimol/B3: 3.70612
Sterimol/B4: 8.70969	Sterimol/L: 15.8393

Surface and Volume Properties
Accessible surface: 538.444	Positive charged surface: 361.695	Negative charged surface: 176.748	Volume: 281
Hydrophobic surface: 397.747	Hydrophilic surface: 140.697

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03441037
PUBCHEM-ZINC05910966