MMsINC Database Search


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MMsINC code: MMs01873764

Type: Ionized
Formula: C₁₄H₁₀NO₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4741 kcal/mol

Physical Properties
Molecular Weight: 256.237 g/mol	logS: -3.34035	SlogP: 0.75829	Reactive groups: 0

Topological Properties
Globularity: 0.0267268	Sterimol/B1: 2.51185	Sterimol/B2: 2.71281	Sterimol/B3: 3.07312
Sterimol/B4: 8.15084	Sterimol/L: 12.8357

Surface and Volume Properties
Accessible surface: 441.614	Positive charged surface: 232.347	Negative charged surface: 204.25	Volume: 228.25
Hydrophobic surface: 274.897	Hydrophilic surface: 166.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01873763
IBS-ZINC03999778