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MMsINC code: MMs02604215

Type: Ionized
Formula: C₂₂H₁₄ClO₆-

SMILES:

Clc1cc2c(OC(=C(OCc3oc(cc3)C(=O)[O-])C2=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C22H15ClO6/c1-12-2-4-13(5-3-12)20-21(27-11-15-7-9-18(28-15)22(25)26)19(24)16-10-14(23)6-8-17(16)29-20/h2-10H,11H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.386 kcal/mol

Physical Properties
Molecular Weight: 409.801 g/mol	logS: -7.74535	SlogP: 4.03202	Reactive groups: 1

Topological Properties
Globularity: 0.048846	Sterimol/B1: 2.38045	Sterimol/B2: 3.33317	Sterimol/B3: 3.50037
Sterimol/B4: 11.9924	Sterimol/L: 17.4696

Surface and Volume Properties
Accessible surface: 639.574	Positive charged surface: 292.618	Negative charged surface: 346.956	Volume: 358.125
Hydrophobic surface: 499.565	Hydrophilic surface: 140.009

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02604214
OTAVA-ZINC05606411