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MMsINC code: MMs03034470

Type: Neutral
Formula: C₁₆H₁₃ClO₃

SMILES:

Clc1ccc(cc1)C(=O)c1cc(ccc1)C(C(O)=O)C

InChI:

InChI=1/C16H13ClO3/c1-10(16(19)20)12-3-2-4-13(9-12)15(18)11-5-7-14(17)8-6-11/h2-10H,1H3,(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2837 kcal/mol

Physical Properties
Molecular Weight: 288.73 g/mol	logS: -4.42462	SlogP: 3.7591	Reactive groups: 0

Topological Properties
Globularity: 0.0729554	Sterimol/B1: 2.39942	Sterimol/B2: 3.56381	Sterimol/B3: 4.73344
Sterimol/B4: 4.76065	Sterimol/L: 15.7772

Surface and Volume Properties
Accessible surface: 501.465	Positive charged surface: 243.148	Negative charged surface: 258.317	Volume: 261.5
Hydrophobic surface: 362.634	Hydrophilic surface: 138.831

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03034471
PUBCHEM-ZINC03652400