MMsINC Database Search


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MMsINC code: MMs03541218

Type: Neutral
Formula: C₁₅H₁₁ClO₃

SMILES:

Clc1ccc(cc1)CC(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C15H11ClO3/c16-11-7-5-10(6-8-11)9-14(17)12-3-1-2-4-13(12)15(18)19/h1-8H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.196 kcal/mol

Physical Properties
Molecular Weight: 274.703 g/mol	logS: -4.22285	SlogP: 3.46357	Reactive groups: 0

Topological Properties
Globularity: 0.0305403	Sterimol/B1: 2.44895	Sterimol/B2: 3.01758	Sterimol/B3: 3.242
Sterimol/B4: 7.06763	Sterimol/L: 15.4744

Surface and Volume Properties
Accessible surface: 479.444	Positive charged surface: 233.642	Negative charged surface: 245.802	Volume: 248
Hydrophobic surface: 384.064	Hydrophilic surface: 95.38

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

MMs03541219
PUBCHEM-ZINC06095164