MMsINC Database Search


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MMsINC code: MMs02313625

Type: Neutral
Formula: C₉H₆Cl₄O₃

SMILES:

ClC(C(Cl)(Cl)Cl)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C9H6Cl4O3/c10-7(9(11,12)13)4-1-2-6(14)5(3-4)8(15)16/h1-3,7,14H,(H,15,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1264 kcal/mol

Physical Properties
Molecular Weight: 303.956 g/mol	logS: -4.13893	SlogP: 4.2559	Reactive groups: 0

Topological Properties
Globularity: 0.0859092	Sterimol/B1: 3.15693	Sterimol/B2: 3.9054	Sterimol/B3: 4.30153
Sterimol/B4: 5.54427	Sterimol/L: 12.3019

Surface and Volume Properties
Accessible surface: 427.714	Positive charged surface: 136.203	Negative charged surface: 291.51	Volume: 217
Hydrophobic surface: 91.4337	Hydrophilic surface: 336.2803

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

MMs02313626
NCID-ZINC01679026