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MMsINC code: MMs03505257

Type: Neutral
Formula: C₁₆H₁₃ClO₄

SMILES:

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

InChI:

InChI=1/C16H13ClO4/c1-10(16(19)20)21-14-8-4-12(5-9-14)15(18)11-2-6-13(17)7-3-11/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)=95.5751 kcal/mol

Physical Properties
Molecular Weight: 304.729 g/mol	logS: -4.56541	SlogP: 3.4229	Reactive groups: 0

Topological Properties
Globularity: 0.0419324	Sterimol/B1: 1.99349	Sterimol/B2: 4.10792	Sterimol/B3: 4.26186
Sterimol/B4: 4.33457	Sterimol/L: 17.509

Surface and Volume Properties
Accessible surface: 529.607	Positive charged surface: 248.398	Negative charged surface: 281.209	Volume: 271
Hydrophobic surface: 375.19	Hydrophilic surface: 154.417

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03505258
PUBCHEM-ZINC06032512