MMsINC Database Search


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MMsINC code: MMs03123502

Type: Ionized
Formula: C₁₄H₉ClNO₄-

SMILES:

Clc1cc(NC(=O)\C=C/c2occc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C14H10ClNO4/c15-9-3-5-11(14(18)19)12(8-9)16-13(17)6-4-10-2-1-7-20-10/h1-8H,(H,16,17)(H,18,19)/p-1/b6-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5937 kcal/mol

Physical Properties
Molecular Weight: 290.682 g/mol	logS: -4.5764	SlogP: 1.9484	Reactive groups: 0

Topological Properties
Globularity: 0.0618991	Sterimol/B1: 2.49177	Sterimol/B2: 3.98555	Sterimol/B3: 4.38177
Sterimol/B4: 5.70908	Sterimol/L: 14.0585

Surface and Volume Properties
Accessible surface: 500.288	Positive charged surface: 199.238	Negative charged surface: 301.05	Volume: 249.25
Hydrophobic surface: 389.926	Hydrophilic surface: 110.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03123501
PUBCHEM-ZINC04470659