MMsINC Database Search


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MMsINC code: MMs01081206

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1ccc(cc1NC(=O)Cc1ccc(N)cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3238 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.157	SlogP: 2.15677	Reactive groups: 0

Topological Properties
Globularity: 0.0539406	Sterimol/B1: 2.57383	Sterimol/B2: 3.41493	Sterimol/B3: 3.98367
Sterimol/B4: 9.09622	Sterimol/L: 15.2765

Surface and Volume Properties
Accessible surface: 555.774	Positive charged surface: 377.266	Negative charged surface: 178.508	Volume: 279.75
Hydrophobic surface: 359.021	Hydrophilic surface: 196.753

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01081207
CHEMSTAR-ZINC02388879