MMsINC Database Search


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MMsINC code: MMs00607509

Type: Neutral
Formula: C₁₇H₁₂ClFO₃

SMILES:

Clc1cc(F)ccc1COc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C17H12ClFO3/c1-10-6-17(20)22-16-8-13(4-5-14(10)16)21-9-11-2-3-12(19)7-15(11)18/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6744 kcal/mol

Physical Properties
Molecular Weight: 318.731 g/mol	logS: -5.94895	SlogP: 4.6468	Reactive groups: 0

Topological Properties
Globularity: 0.00546628	Sterimol/B1: 2.37554	Sterimol/B2: 2.37785	Sterimol/B3: 3.31313
Sterimol/B4: 6.49737	Sterimol/L: 16.6193

Surface and Volume Properties
Accessible surface: 529.022	Positive charged surface: 238.928	Negative charged surface: 290.094	Volume: 277.5
Hydrophobic surface: 457.941	Hydrophilic surface: 71.081

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.