MMsINC Database Search


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MMsINC code: MMs00633556

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

OC(=O)c1ccc(cc1)CNC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C17H16N2O4/c1-11(20)14-3-2-4-15(9-14)19-17(23)18-10-12-5-7-13(8-6-12)16(21)22/h2-9H,10H2,1H3,(H,21,22)(H2,18,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2415 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.47776	SlogP: 3.1755	Reactive groups: 0

Topological Properties
Globularity: 0.0289669	Sterimol/B1: 2.72244	Sterimol/B2: 3.37997	Sterimol/B3: 3.38585
Sterimol/B4: 6.21906	Sterimol/L: 19.0296

Surface and Volume Properties
Accessible surface: 576.474	Positive charged surface: 334.396	Negative charged surface: 242.077	Volume: 292.125
Hydrophobic surface: 369.7	Hydrophilic surface: 206.774

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

MMs00633557
CHEMBRIDGE-ZINC00612064