MMsINC Database Search


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MMsINC code: MMs00607365

Type: Neutral
Formula: C₁₆H₁₀ClFO₃

SMILES:

Clc1cc(F)ccc1COc1cc2OC(=O)C=Cc2cc1

InChI:

InChI=1/C16H10ClFO3/c17-14-7-12(18)4-1-11(14)9-20-13-5-2-10-3-6-16(19)21-15(10)8-13/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.195 kcal/mol

Physical Properties
Molecular Weight: 304.704 g/mol	logS: -5.61855	SlogP: 4.2567	Reactive groups: 0

Topological Properties
Globularity: 0.00321152	Sterimol/B1: 2.37402	Sterimol/B2: 2.37607	Sterimol/B3: 3.28605
Sterimol/B4: 5.74385	Sterimol/L: 16.5658

Surface and Volume Properties
Accessible surface: 507.956	Positive charged surface: 221.163	Negative charged surface: 286.793	Volume: 258.75
Hydrophobic surface: 438.026	Hydrophilic surface: 69.93

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.