MMsINC Database Search


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MMsINC code: MMs02604530

Type: Neutral
Formula: C₁₅H₉ClO₆

SMILES:

Clc1cc2c(OC(=C(OCC(O)=O)C2=O)c2occc2)cc1

InChI:

InChI=1/C15H9ClO6/c16-8-3-4-10-9(6-8)13(19)15(21-7-12(17)18)14(22-10)11-2-1-5-20-11/h1-6H,7H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2595 kcal/mol

Physical Properties
Molecular Weight: 320.684 g/mol	logS: -5.1166	SlogP: 2.9781	Reactive groups: 1

Topological Properties
Globularity: 0.0240291	Sterimol/B1: 2.46998	Sterimol/B2: 2.76476	Sterimol/B3: 2.84057
Sterimol/B4: 7.83107	Sterimol/L: 14.5699

Surface and Volume Properties
Accessible surface: 509.82	Positive charged surface: 236.976	Negative charged surface: 272.844	Volume: 263.5
Hydrophobic surface: 373.724	Hydrophilic surface: 136.096

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

MMs02604531
OTAVA-ZINC05607579