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MMsINC code: MMs00703137

Type: Neutral
Formula: C₂₁H₁₈ClFO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3258 kcal/mol

Physical Properties
Molecular Weight: 404.821 g/mol	logS: -5.87869	SlogP: 5.19022	Reactive groups: 0

Topological Properties
Globularity: 0.0458771	Sterimol/B1: 2.20618	Sterimol/B2: 4.19056	Sterimol/B3: 4.4051
Sterimol/B4: 6.73691	Sterimol/L: 20.4005

Surface and Volume Properties
Accessible surface: 646.647	Positive charged surface: 327.811	Negative charged surface: 318.836	Volume: 350.5
Hydrophobic surface: 497.382	Hydrophilic surface: 149.265

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

MMs00703138
CHEMBRIDGE-ZINC02149294