MMsINC Database Search


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MMsINC code: MMs02579215

Type: Neutral
Formula: C₁₆H₈Cl₂O₄

SMILES:

Clc1cc(Cl)cc2c1OC(=CC2=O)c1ccccc1C(O)=O

InChI:

InChI=1/C16H8Cl2O4/c17-8-5-11-13(19)7-14(22-15(11)12(18)6-8)9-3-1-2-4-10(9)16(20)21/h1-7H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5587 kcal/mol

Physical Properties
Molecular Weight: 335.142 g/mol	logS: -5.98647	SlogP: 4.3078	Reactive groups: 1

Topological Properties
Globularity: 0.0647714	Sterimol/B1: 2.94099	Sterimol/B2: 3.27282	Sterimol/B3: 3.86246
Sterimol/B4: 6.30082	Sterimol/L: 15.4544

Surface and Volume Properties
Accessible surface: 499.1	Positive charged surface: 204.428	Negative charged surface: 294.672	Volume: 271.5
Hydrophobic surface: 388.975	Hydrophilic surface: 110.125

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02579216
OTAVA-ZINC01993279