MMsINC Database Search


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MMsINC code: MMs03620260

Type: Neutral
Formula: C₁₆H₁₁ClO₃

SMILES:

Clc1ccc(cc1)C(=O)\C=C\c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H11ClO3/c17-14-8-6-12(7-9-14)15(18)10-3-11-1-4-13(5-2-11)16(19)20/h1-10H,(H,19,20)/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8077 kcal/mol

Physical Properties
Molecular Weight: 286.714 g/mol	logS: -4.6672	SlogP: 3.9343	Reactive groups: 1

Topological Properties
Globularity: 3.37989e-07	Sterimol/B1: 2.10018	Sterimol/B2: 2.10162	Sterimol/B3: 2.55877
Sterimol/B4: 6.05751	Sterimol/L: 17.269

Surface and Volume Properties
Accessible surface: 508.678	Positive charged surface: 210.923	Negative charged surface: 297.755	Volume: 260.875
Hydrophobic surface: 380.63	Hydrophilic surface: 128.048

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03620261
PUBCHEM-ZINC06225242