MMsINC Database Search


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MMsINC code: MMs00073902

Type: Neutral
Formula: C₁₅H₁₅NO₄

SMILES:

OC(=O)CCc1n(CC(O)=O)c(cc1)-c1ccccc1

InChI:

InChI=1/C15H15NO4/c17-14(18)9-7-12-6-8-13(16(12)10-15(19)20)11-4-2-1-3-5-11/h1-6,8H,7,9-10H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7583 kcal/mol

Physical Properties
Molecular Weight: 273.288 g/mol	logS: -2.17884	SlogP: 2.52327	Reactive groups: 0

Topological Properties
Globularity: 0.0779565	Sterimol/B1: 2.77841	Sterimol/B2: 4.28139	Sterimol/B3: 4.44292
Sterimol/B4: 5.46846	Sterimol/L: 15.276

Surface and Volume Properties
Accessible surface: 497.621	Positive charged surface: 276.522	Negative charged surface: 221.099	Volume: 256.75
Hydrophobic surface: 313.681	Hydrophilic surface: 183.94

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

MMs00073903
ASINEX-ZINC00094772