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MMsINC code: MMs00623106

Type: Neutral
Formula: C₁₇H₁₃NO₄

SMILES:

O=C1N(C(C)c2ccccc2)C(=O)c2c1cc(cc2)C(O)=O

InChI:

InChI=1/C17H13NO4/c1-10(11-5-3-2-4-6-11)18-15(19)13-8-7-12(17(21)22)9-14(13)16(18)20/h2-10H,1H3,(H,21,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1295 kcal/mol

Physical Properties
Molecular Weight: 295.294 g/mol	logS: -3.99924	SlogP: 2.8375	Reactive groups: 0

Topological Properties
Globularity: 0.0991118	Sterimol/B1: 2.355	Sterimol/B2: 3.55458	Sterimol/B3: 4.53235
Sterimol/B4: 7.03047	Sterimol/L: 15.9116

Surface and Volume Properties
Accessible surface: 500.092	Positive charged surface: 262.061	Negative charged surface: 238.032	Volume: 269.375
Hydrophobic surface: 326.363	Hydrophilic surface: 173.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00623107
CHEMBRIDGE-ZINC00461625