MMsINC Database Search


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MMsINC code: MMs02579353

Type: Ionized
Formula: C₂₀H₉Cl₂O₄-

SMILES:

Clc1cc(Cl)cc2c1OC(=CC2=O)c1c2c(ccc1)cccc2C(=O)[O-]

InChI:

InChI=1/C20H10Cl2O4/c21-11-7-14-16(23)9-17(26-19(14)15(22)8-11)12-5-1-3-10-4-2-6-13(18(10)12)20(24)25/h1-9H,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4206 kcal/mol

Physical Properties
Molecular Weight: 384.194 g/mol	logS: -8.1248	SlogP: 4.1263	Reactive groups: 1

Topological Properties
Globularity: 0.136893	Sterimol/B1: 2.50007	Sterimol/B2: 4.78319	Sterimol/B3: 5.11419
Sterimol/B4: 7.55658	Sterimol/L: 15.7581

Surface and Volume Properties
Accessible surface: 550.899	Positive charged surface: 195.433	Negative charged surface: 345.23	Volume: 317.625
Hydrophobic surface: 458.19	Hydrophilic surface: 92.709

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02579352
OTAVA-ZINC01993789