MMsINC Database Search


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MMsINC code: MMs00670557

Type: Neutral
Formula: C₂₀H₁₂ClFO₃

SMILES:

Clc1cc(F)ccc1COc1cc2OC(=O)c3c(-c2cc1)cccc3

InChI:

InChI=1/C20H12ClFO3/c21-18-9-13(22)6-5-12(18)11-24-14-7-8-16-15-3-1-2-4-17(15)20(23)25-19(16)10-14/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9821 kcal/mol

Physical Properties
Molecular Weight: 354.764 g/mol	logS: -7.53911	SlogP: 5.5241	Reactive groups: 0

Topological Properties
Globularity: 0.00412393	Sterimol/B1: 2.13788	Sterimol/B2: 2.68739	Sterimol/B3: 3.40596
Sterimol/B4: 6.45574	Sterimol/L: 18.6167

Surface and Volume Properties
Accessible surface: 570.754	Positive charged surface: 244.495	Negative charged surface: 315.567	Volume: 307.25
Hydrophobic surface: 504.832	Hydrophilic surface: 65.922

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.