MMsINC Database Search


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MMsINC code: MMs02899699

Type: Neutral
Formula: C₂₂H₁₄ClFO₃

SMILES:

Clc1cc(ccc1)COc1cc2OC(=O)C(=Cc2cc1)c1ccc(F)cc1

InChI:

InChI=1/C22H14ClFO3/c23-17-3-1-2-14(10-17)13-26-19-9-6-16-11-20(22(25)27-21(16)12-19)15-4-7-18(24)8-5-15/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.145 kcal/mol

Physical Properties
Molecular Weight: 380.802 g/mol	logS: -7.39604	SlogP: 5.7841	Reactive groups: 0

Topological Properties
Globularity: 0.0374602	Sterimol/B1: 2.63244	Sterimol/B2: 2.6567	Sterimol/B3: 4.49847
Sterimol/B4: 5.50641	Sterimol/L: 20.7987

Surface and Volume Properties
Accessible surface: 630.669	Positive charged surface: 285.2	Negative charged surface: 345.469	Volume: 338.5
Hydrophobic surface: 567.051	Hydrophilic surface: 63.618

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.