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MMsINC code: MMs00703138

Type: Ionized
Formula: C₂₁H₁₇ClFO₅-

SMILES:

Clc1cccc(F)c1COc1ccc2c(OC(=O)C(CCC(=O)[O-])=C2C)c1C

InChI:

InChI=1/C21H18ClFO5/c1-11-13-6-8-18(27-10-15-16(22)4-3-5-17(15)23)12(2)20(13)28-21(26)14(11)7-9-19(24)25/h3-6,8H,7,9-10H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.101 kcal/mol

Physical Properties
Molecular Weight: 403.813 g/mol	logS: -6.13914	SlogP: 3.85552	Reactive groups: 0

Topological Properties
Globularity: 0.0442086	Sterimol/B1: 2.07521	Sterimol/B2: 4.21611	Sterimol/B3: 4.32718
Sterimol/B4: 6.63712	Sterimol/L: 19.9975

Surface and Volume Properties
Accessible surface: 637.805	Positive charged surface: 316.417	Negative charged surface: 321.389	Volume: 354.625
Hydrophobic surface: 491.546	Hydrophilic surface: 146.259

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:

MMs00703137
CHEMBRIDGE-ZINC02149294