MMsINC Database Search


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MMsINC code: MMs00674266

Type: Neutral
Formula: C₂₀H₁₆ClFO₄

SMILES:

Clc1cccc(F)c1C=1C(=O)c2cc(CC)c(OC(=O)C)cc2OC=1C

InChI:

InChI=1/C20H16ClFO4/c1-4-12-8-13-17(9-16(12)26-11(3)23)25-10(2)18(20(13)24)19-14(21)6-5-7-15(19)22/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.426 kcal/mol

Physical Properties
Molecular Weight: 374.795 g/mol	logS: -6.62392	SlogP: 4.97307	Reactive groups: 1

Topological Properties
Globularity: 0.064031	Sterimol/B1: 2.16089	Sterimol/B2: 2.78042	Sterimol/B3: 5.51433
Sterimol/B4: 7.32072	Sterimol/L: 17.1431

Surface and Volume Properties
Accessible surface: 595.139	Positive charged surface: 294.62	Negative charged surface: 300.52	Volume: 330.5
Hydrophobic surface: 510.298	Hydrophilic surface: 84.841

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.