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MMsINC code: MMs02604161

Type: Ionized
Formula: C₂₃H₁₄ClO₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2207 kcal/mol

Physical Properties
Molecular Weight: 405.813 g/mol	logS: -7.36694	SlogP: 4.1306	Reactive groups: 1

Topological Properties
Globularity: 0.0492883	Sterimol/B1: 2.4089	Sterimol/B2: 3.37102	Sterimol/B3: 3.40724
Sterimol/B4: 10.0683	Sterimol/L: 17.6952

Surface and Volume Properties
Accessible surface: 629.12	Positive charged surface: 291.765	Negative charged surface: 337.354	Volume: 360.625
Hydrophobic surface: 502.764	Hydrophilic surface: 126.356

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02604160
OTAVA-ZINC05606283