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MMsINC code: MMs01947152

Type: Neutral
Formula: C₁₈H₁₂ClFO₄

SMILES:

Clc1cccc(F)c1\C=C/1\Oc2c(ccc(OC(=O)CC)c2)C\1=O

InChI:

InChI=1/C18H12ClFO4/c1-2-17(21)23-10-6-7-11-15(8-10)24-16(18(11)22)9-12-13(19)4-3-5-14(12)20/h3-9H,2H2,1H3/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7499 kcal/mol

Physical Properties
Molecular Weight: 346.741 g/mol	logS: -6.13305	SlogP: 4.4107	Reactive groups: 1

Topological Properties
Globularity: 0.055108	Sterimol/B1: 2.72132	Sterimol/B2: 3.06592	Sterimol/B3: 5.32356
Sterimol/B4: 7.09252	Sterimol/L: 16.4581

Surface and Volume Properties
Accessible surface: 568.869	Positive charged surface: 294.719	Negative charged surface: 274.151	Volume: 294.5
Hydrophobic surface: 468.106	Hydrophilic surface: 100.763

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.