MMsINC Database Search


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MMsINC code: MMs01074403

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

O=C([O-])c1ccc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C15H13NO3/c17-14(10-11-4-2-1-3-5-11)16-13-8-6-12(7-9-13)15(18)19/h1-9H,10H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1674 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -3.64619	SlogP: 1.23127	Reactive groups: 0

Topological Properties
Globularity: 0.108876	Sterimol/B1: 2.42208	Sterimol/B2: 3.31485	Sterimol/B3: 4.61587
Sterimol/B4: 5.81986	Sterimol/L: 14.5781

Surface and Volume Properties
Accessible surface: 486.071	Positive charged surface: 241.557	Negative charged surface: 244.513	Volume: 244.625
Hydrophobic surface: 360.316	Hydrophilic surface: 125.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01074402
CHEMSTAR-ZINC00282519