MMsINC Database Search


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MMsINC code: MMs01317463

Type: Neutral
Formula: C₁₆H₁₂ClFO₄

SMILES:

Clc1cc(F)ccc1C(OCC(=O)c1ccc(OC)cc1)=O

InChI:

InChI=1/C16H12ClFO4/c1-21-12-5-2-10(3-6-12)15(19)9-22-16(20)13-7-4-11(18)8-14(13)17/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6692 kcal/mol

Physical Properties
Molecular Weight: 322.719 g/mol	logS: -4.94551	SlogP: 3.5274	Reactive groups: 0

Topological Properties
Globularity: 0.00431325	Sterimol/B1: 2.37547	Sterimol/B2: 2.3755	Sterimol/B3: 4.05642
Sterimol/B4: 5.43827	Sterimol/L: 18.7652

Surface and Volume Properties
Accessible surface: 546.484	Positive charged surface: 285.109	Negative charged surface: 261.375	Volume: 275.625
Hydrophobic surface: 470.839	Hydrophilic surface: 75.645

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.