MMsINC Database Search


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MMsINC code: MMs02991110

Type: Neutral
Formula: C₉H₇Cl₂NO₃

SMILES:

Clc1cc(C(O)=O)c(NC(=O)CCl)cc1

InChI:

InChI=1/C9H7Cl2NO3/c10-4-8(13)12-7-2-1-5(11)3-6(7)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6601 kcal/mol

Physical Properties
Molecular Weight: 248.065 g/mol	logS: -3.05594	SlogP: 2.2155	Reactive groups: 1

Topological Properties
Globularity: 0.0207414	Sterimol/B1: 2.47441	Sterimol/B2: 2.55798	Sterimol/B3: 2.72415
Sterimol/B4: 7.27911	Sterimol/L: 13.1621

Surface and Volume Properties
Accessible surface: 413.593	Positive charged surface: 176.916	Negative charged surface: 236.677	Volume: 193.5
Hydrophobic surface: 221.344	Hydrophilic surface: 192.249

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02991111
PUBCHEM-ZINC03080940