MMsINC Database Search


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MMsINC code: MMs00604726

Type: Neutral
Formula: C₁₇H₁₂ClFO₃

SMILES:

ClC=1C(Oc2c(ccc(OCc3ccc(F)cc3)c2)C=1C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2315 kcal/mol

Physical Properties
Molecular Weight: 318.731 g/mol	logS: -5.73204	SlogP: 4.6688	Reactive groups: 0

Topological Properties
Globularity: 0.0460928	Sterimol/B1: 2.18328	Sterimol/B2: 3.61607	Sterimol/B3: 3.62254
Sterimol/B4: 6.50345	Sterimol/L: 17.8326

Surface and Volume Properties
Accessible surface: 529.639	Positive charged surface: 250.222	Negative charged surface: 279.417	Volume: 276.625
Hydrophobic surface: 457.624	Hydrophilic surface: 72.015

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.