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MMsINC code: MMs02604160

Type: Neutral
Formula: C₂₃H₁₅ClO₅

SMILES:

Clc1cc2c(OC(=C(OCc3cc(ccc3)C(O)=O)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C23H15ClO5/c24-17-9-10-19-18(12-17)20(25)22(21(29-19)15-6-2-1-3-7-15)28-13-14-5-4-8-16(11-14)23(26)27/h1-12H,13H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3514 kcal/mol

Physical Properties
Molecular Weight: 406.821 g/mol	logS: -7.10649	SlogP: 5.4653	Reactive groups: 1

Topological Properties
Globularity: 0.0382378	Sterimol/B1: 2.4196	Sterimol/B2: 3.14898	Sterimol/B3: 3.34955
Sterimol/B4: 10.5973	Sterimol/L: 16.9521

Surface and Volume Properties
Accessible surface: 637.993	Positive charged surface: 317.592	Negative charged surface: 320.401	Volume: 362.25
Hydrophobic surface: 502.659	Hydrophilic surface: 135.334

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02604161
OTAVA-ZINC05606283