MMsINC Database Search


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MMsINC code: MMs00632903

Type: Neutral
Formula: C₁₈H₁₄ClFO₃

SMILES:

Clc1cc(F)ccc1COc1ccc2c(OC(=O)C=C2C)c1C

InChI:

InChI=1/C18H14ClFO3/c1-10-7-17(21)23-18-11(2)16(6-5-14(10)18)22-9-12-3-4-13(20)8-15(12)19/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3396 kcal/mol

Physical Properties
Molecular Weight: 332.758 g/mol	logS: -6.10942	SlogP: 4.95522	Reactive groups: 0

Topological Properties
Globularity: 0.008176	Sterimol/B1: 2.37831	Sterimol/B2: 2.50811	Sterimol/B3: 3.25241
Sterimol/B4: 6.648	Sterimol/L: 16.6183

Surface and Volume Properties
Accessible surface: 548.232	Positive charged surface: 259.552	Negative charged surface: 288.68	Volume: 293.125
Hydrophobic surface: 484.454	Hydrophilic surface: 63.778

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.