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MMsINC code: MMs02886839

Type: Tautomer
Formula: C₁₆H₁₁Cl₂NO₃

SMILES:

Clc1cc(N\C=C/C(=O)c2ccc(Cl)cc2)c(cc1)C(O)=O

InChI:

InChI=1/C16H11Cl2NO3/c17-11-3-1-10(2-4-11)15(20)7-8-19-14-9-12(18)5-6-13(14)16(21)22/h1-9,19H,(H,21,22)/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3682 kcal/mol

Physical Properties
Molecular Weight: 336.174 g/mol	logS: -4.99114	SlogP: 4.5001	Reactive groups: 1

Topological Properties
Globularity: 0.00416244	Sterimol/B1: 2.097	Sterimol/B2: 2.69402	Sterimol/B3: 4.18785
Sterimol/B4: 6.43922	Sterimol/L: 17.4565

Surface and Volume Properties
Accessible surface: 544.717	Positive charged surface: 218.786	Negative charged surface: 325.931	Volume: 284
Hydrophobic surface: 439.667	Hydrophilic surface: 105.05

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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Parent related molecule:

MMs02886838
PUBCHEM-ZINC02388797