MMsINC Database Search


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MMsINC code: MMs02219783

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

OC(=O)c1c(-c2ccccc2)c(C(O)=O)c(nc1C)C

InChI:

InChI=1/C15H13NO4/c1-8-11(14(17)18)13(10-6-4-3-5-7-10)12(15(19)20)9(2)16-8/h3-7H,1-2H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9567 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.1187	SlogP: 2.76184	Reactive groups: 0

Topological Properties
Globularity: 0.135159	Sterimol/B1: 2.89307	Sterimol/B2: 3.21585	Sterimol/B3: 3.50689
Sterimol/B4: 7.59332	Sterimol/L: 12.1624

Surface and Volume Properties
Accessible surface: 475.775	Positive charged surface: 276.418	Negative charged surface: 197.67	Volume: 248.875
Hydrophobic surface: 322.376	Hydrophilic surface: 153.399

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02219784
NCID-ZINC01556294