MMsINC Database Search


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MMsINC code: MMs00274880

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

o1cccc1C(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C14H13NO4/c16-13(12-7-4-8-19-12)15-11(14(17)18)9-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,15,16)(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3465 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -3.10779	SlogP: 1.70527	Reactive groups: 0

Topological Properties
Globularity: 0.140226	Sterimol/B1: 2.50004	Sterimol/B2: 3.24543	Sterimol/B3: 3.64456
Sterimol/B4: 9.09605	Sterimol/L: 12.7334

Surface and Volume Properties
Accessible surface: 484.483	Positive charged surface: 249.608	Negative charged surface: 234.875	Volume: 239.875
Hydrophobic surface: 357.405	Hydrophilic surface: 127.078

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

MMs00274881
ASINEX-ZINC02565428