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MMsINC code: MMs02604468

Type: Ionized
Formula: C₁₈H₁₁Cl₂O₅-

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)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.49 kcal/mol

Physical Properties
Molecular Weight: 378.187 g/mol	logS: -6.68698	SlogP: 3.0923	Reactive groups: 1

Topological Properties
Globularity: 0.123312	Sterimol/B1: 2.34742	Sterimol/B2: 3.25509	Sterimol/B3: 4.50768
Sterimol/B4: 8.75426	Sterimol/L: 16.1186

Surface and Volume Properties
Accessible surface: 566.396	Positive charged surface: 231.881	Negative charged surface: 334.515	Volume: 315.375
Hydrophobic surface: 454.439	Hydrophilic surface: 111.957

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02604467
OTAVA-ZINC05607501