MMsINC Database Search


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MMsINC code: MMs02604485

Type: Neutral
Formula: C₁₈H₁₃ClO₆

SMILES:

Clc1cc2c(OC(=C(OCC(O)=O)C2=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C18H13ClO6/c1-23-12-5-2-10(3-6-12)17-18(24-9-15(20)21)16(22)13-8-11(19)4-7-14(13)25-17/h2-8H,9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2831 kcal/mol

Physical Properties
Molecular Weight: 360.749 g/mol	logS: -5.41541	SlogP: 3.3937	Reactive groups: 1

Topological Properties
Globularity: 0.0593885	Sterimol/B1: 2.66789	Sterimol/B2: 2.72936	Sterimol/B3: 4.113
Sterimol/B4: 8.63857	Sterimol/L: 17.3406

Surface and Volume Properties
Accessible surface: 575.615	Positive charged surface: 321.855	Negative charged surface: 253.76	Volume: 306
Hydrophobic surface: 433.526	Hydrophilic surface: 142.089

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02604486
OTAVA-ZINC05607530