MMsINC Database Search


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MMsINC code: MMs02568049

Type: Neutral
Formula: C₁₇H₁₀Cl₂O₅

SMILES:

Clc1ccccc1C=1Oc2c(cc(Cl)cc2)C(=O)C=1OCC(O)=O

InChI:

InChI=1/C17H10Cl2O5/c18-9-5-6-13-11(7-9)15(22)17(23-8-14(20)21)16(24-13)10-3-1-2-4-12(10)19/h1-7H,8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8924 kcal/mol

Physical Properties
Molecular Weight: 365.168 g/mol	logS: -6.09932	SlogP: 4.0385	Reactive groups: 1

Topological Properties
Globularity: 0.0773358	Sterimol/B1: 2.28313	Sterimol/B2: 3.34281	Sterimol/B3: 5.33004
Sterimol/B4: 6.64804	Sterimol/L: 14.8132

Surface and Volume Properties
Accessible surface: 548.186	Positive charged surface: 238.765	Negative charged surface: 309.421	Volume: 298.375
Hydrophobic surface: 417.089	Hydrophilic surface: 131.097

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

MMs02568050
OTAVA-ZINC01925413