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MMsINC code: MMs03128879

Type: Neutral
Formula: C₁₈H₁₅ClO₄

SMILES:

Clc1c(O)c(ccc1C(C(O)=O)C)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C18H15ClO4/c1-11(18(22)23)13-8-9-14(17(21)16(13)19)15(20)10-7-12-5-3-2-4-6-12/h2-11,21H,1H3,(H,22,23)/b10-7+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8608 kcal/mol

Physical Properties
Molecular Weight: 330.767 g/mol	logS: -4.56849	SlogP: 4.1298	Reactive groups: 1

Topological Properties
Globularity: 0.0313044	Sterimol/B1: 2.31619	Sterimol/B2: 3.59402	Sterimol/B3: 5.00332
Sterimol/B4: 6.18054	Sterimol/L: 17.0208

Surface and Volume Properties
Accessible surface: 563.592	Positive charged surface: 278.267	Negative charged surface: 285.325	Volume: 302.25
Hydrophobic surface: 392.121	Hydrophilic surface: 171.471

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03128880
PUBCHEM-ZINC04528969