MMsINC Database Search


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MMsINC code: MMs00793925

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

Oc1cc(C(O)=O)c(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C15H13NO4/c17-11-6-7-13(12(9-11)15(19)20)16-14(18)8-10-4-2-1-3-5-10/h1-7,9,17H,8H2,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.762 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.02379	SlogP: 2.27157	Reactive groups: 0

Topological Properties
Globularity: 0.0684734	Sterimol/B1: 3.34576	Sterimol/B2: 4.05249	Sterimol/B3: 4.18734
Sterimol/B4: 5.61149	Sterimol/L: 14.6488

Surface and Volume Properties
Accessible surface: 500.023	Positive charged surface: 295.499	Negative charged surface: 204.525	Volume: 249.625
Hydrophobic surface: 331.761	Hydrophilic surface: 168.262

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

MMs00793926
CHEMBRIDGE-ZINC04825586