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MMsINC code: MMs02604467

Type: Neutral
Formula: C₁₈H₁₂Cl₂O₅

SMILES:

Clc1ccc(cc1)C=1Oc2c(cc(Cl)cc2)C(=O)C=1OC(C(O)=O)C

InChI:

InChI=1/C18H12Cl2O5/c1-9(18(22)23)24-17-15(21)13-8-12(20)6-7-14(13)25-16(17)10-2-4-11(19)5-3-10/h2-9H,1H3,(H,22,23)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6979 kcal/mol

Physical Properties
Molecular Weight: 379.195 g/mol	logS: -6.42653	SlogP: 4.427	Reactive groups: 1

Topological Properties
Globularity: 0.0809842	Sterimol/B1: 2.1548	Sterimol/B2: 2.5645	Sterimol/B3: 4.26137
Sterimol/B4: 8.53784	Sterimol/L: 16.0374

Surface and Volume Properties
Accessible surface: 567.864	Positive charged surface: 249.864	Negative charged surface: 318	Volume: 316
Hydrophobic surface: 446.092	Hydrophilic surface: 121.772

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02604468
OTAVA-ZINC05607501