MMsINC Database Search


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MMsINC code: MMs02699904

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

OC(=O)Cc1ccc(NC(=O)c2ccc(NC(=O)C)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6117 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.59519	SlogP: 2.52437	Reactive groups: 0

Topological Properties
Globularity: 0.019816	Sterimol/B1: 2.76066	Sterimol/B2: 3.18789	Sterimol/B3: 3.19358
Sterimol/B4: 5.118	Sterimol/L: 19.8761

Surface and Volume Properties
Accessible surface: 570.358	Positive charged surface: 338.335	Negative charged surface: 232.024	Volume: 289.625
Hydrophobic surface: 387.699	Hydrophilic surface: 182.659

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

MMs02699905
PUBCHEM-ZINC00527836