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MMsINC code: MMs02874954

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

OC(=O)C(=O)Cc1ccc(cc1)-c1ccccc1N

InChI:

InChI=1/C15H13NO3/c16-13-4-2-1-3-12(13)11-7-5-10(6-8-11)9-14(17)15(18)19/h1-8H,9,16H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3378 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.89436	SlogP: 2.13197	Reactive groups: 0

Topological Properties
Globularity: 0.0487701	Sterimol/B1: 2.48157	Sterimol/B2: 2.62446	Sterimol/B3: 3.77492
Sterimol/B4: 5.913	Sterimol/L: 16.1178

Surface and Volume Properties
Accessible surface: 482.895	Positive charged surface: 274.302	Negative charged surface: 204.692	Volume: 241
Hydrophobic surface: 304.302	Hydrophilic surface: 178.593

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02874955
PUBCHEM-ZINC02135640