MMsINC Database Search


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MMsINC code: MMs02550063

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO₂

SMILES:

Clc1cc(NC(C(O)=O)c2ccc(Cl)cc2)ccc1

InChI:

InChI=1/C14H11Cl2NO2/c15-10-6-4-9(5-7-10)13(14(18)19)17-12-3-1-2-11(16)8-12/h1-8,13,17H,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.968 kcal/mol

Physical Properties
Molecular Weight: 296.153 g/mol	logS: -4.41366	SlogP: 4.3267	Reactive groups: 0

Topological Properties
Globularity: 0.110276	Sterimol/B1: 2.56285	Sterimol/B2: 3.24222	Sterimol/B3: 4.28686
Sterimol/B4: 5.90728	Sterimol/L: 15.159

Surface and Volume Properties
Accessible surface: 501.867	Positive charged surface: 197.139	Negative charged surface: 304.728	Volume: 253.75
Hydrophobic surface: 414.259	Hydrophilic surface: 87.608

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

MMs02550064
OAKWOOD-ZINC04253424