MMsINC Database Search


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MMsINC code: MMs02575850

Type: Neutral
Formula: C₁₇H₁₀Cl₂O₅

SMILES:

Clc1cc(Cl)ccc1C=1Oc2c(cccc2)C(=O)C=1OCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5101 kcal/mol

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

Topological Properties
Globularity: 0.0787556	Sterimol/B1: 3.45973	Sterimol/B2: 4.17873	Sterimol/B3: 5.03885
Sterimol/B4: 5.50735	Sterimol/L: 14.8002

Surface and Volume Properties
Accessible surface: 548.766	Positive charged surface: 236.873	Negative charged surface: 311.893	Volume: 296.25
Hydrophobic surface: 416.371	Hydrophilic surface: 132.395

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

MMs02575851
OTAVA-ZINC01978854