MMsINC Database Search


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MMsINC code: MMs01873763

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

O1c2c(CCC1=O)c(nc1c2cc(cc1)C(O)=O)C

InChI:

InChI=1/C14H11NO4/c1-7-9-3-5-12(16)19-13(9)10-6-8(14(17)18)2-4-11(10)15-7/h2,4,6H,3,5H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4667 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -3.0799	SlogP: 2.09299	Reactive groups: 0

Topological Properties
Globularity: 0.0230428	Sterimol/B1: 2.41911	Sterimol/B2: 2.63229	Sterimol/B3: 3.01965
Sterimol/B4: 7.68751	Sterimol/L: 13.095

Surface and Volume Properties
Accessible surface: 446.69	Positive charged surface: 255.966	Negative charged surface: 185.131	Volume: 225.75
Hydrophobic surface: 276.184	Hydrophilic surface: 170.506

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01873764
IBS-ZINC03999778