MMsINC Database Search


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MMsINC code: MMs02881802

Type: Neutral
Formula: C₁₇H₁₃ClO₂

SMILES:

Clc1cc(C(=O)\C=C\C=C\c2ccccc2)c(O)cc1

InChI:

InChI=1/C17H13ClO2/c18-14-10-11-17(20)15(12-14)16(19)9-5-4-8-13-6-2-1-3-7-13/h1-12,20H/b8-4+,9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0571 kcal/mol

Physical Properties
Molecular Weight: 284.742 g/mol	logS: -5.46857	SlogP: 4.4979	Reactive groups: 1

Topological Properties
Globularity: 0.000984479	Sterimol/B1: 2.11064	Sterimol/B2: 2.22222	Sterimol/B3: 4.71382
Sterimol/B4: 4.97414	Sterimol/L: 17.065

Surface and Volume Properties
Accessible surface: 544.443	Positive charged surface: 240.202	Negative charged surface: 304.241	Volume: 270.625
Hydrophobic surface: 472.174	Hydrophilic surface: 72.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.