MMsINC Database Search


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MMsINC code: MMs02886838

Type: Neutral
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)=81.4179 kcal/mol

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

Topological Properties
Globularity: 0.0006035	Sterimol/B1: 2.097	Sterimol/B2: 2.28981	Sterimol/B3: 4.50549
Sterimol/B4: 6.54138	Sterimol/L: 17.4394

Surface and Volume Properties
Accessible surface: 554.409	Positive charged surface: 211.089	Negative charged surface: 343.321	Volume: 287.25
Hydrophobic surface: 424.276	Hydrophilic surface: 130.133

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

MMs02886839
PUBCHEM-ZINC02388797