MMsINC Database Search


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MMsINC code: MMs01602557

Type: Neutral
Formula: C₁₄H₉ClO₃

SMILES:

Clc1ccc(cc1)\C=C\C(=O)c1oc(cc1)C=O

InChI:

InChI=1/C14H9ClO3/c15-11-4-1-10(2-5-11)3-7-13(17)14-8-6-12(9-16)18-14/h1-9H/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2681 kcal/mol

Physical Properties
Molecular Weight: 260.676 g/mol	logS: -4.6084	SlogP: 3.6416	Reactive groups: 1

Topological Properties
Globularity: 1.31379e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09887	Sterimol/B3: 3.31586
Sterimol/B4: 5.96005	Sterimol/L: 15.5535

Surface and Volume Properties
Accessible surface: 485.873	Positive charged surface: 213.915	Negative charged surface: 271.958	Volume: 235.625
Hydrophobic surface: 374.719	Hydrophilic surface: 111.154

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.