MMsINC Database Search


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MMsINC code: MMs02171897

Type: Ionized
Formula: C₁₄H₆ClO₄-

SMILES:

Clc1c2Oc3c(cc(cc3)C(=O)[O-])C(=O)c2ccc1

InChI:

InChI=1/C14H7ClO4/c15-10-3-1-2-8-12(16)9-6-7(14(17)18)4-5-11(9)19-13(8)10/h1-6H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9873 kcal/mol

Physical Properties
Molecular Weight: 273.651 g/mol	logS: -4.97078	SlogP: 2.0402	Reactive groups: 0

Topological Properties
Globularity: 1.20608e-08	Sterimol/B1: 2.09742	Sterimol/B2: 2.09748	Sterimol/B3: 3.47562
Sterimol/B4: 5.92374	Sterimol/L: 14.0127

Surface and Volume Properties
Accessible surface: 438.655	Positive charged surface: 172.227	Negative charged surface: 266.428	Volume: 223.875
Hydrophobic surface: 313.919	Hydrophilic surface: 124.736

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02171896
MAYBRIDGE-ZINC04369423