MMsINC Database Search


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MMsINC code: MMs00629601

Type: Neutral
Formula: C₁₈H₁₅ClFNO₃

SMILES:

Clc1cccc(F)c1\C=C\C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C18H15ClFNO3/c1-2-24-18(23)13-6-3-4-9-16(13)21-17(22)11-10-12-14(19)7-5-8-15(12)20/h3-11H,2H2,1H3,(H,21,22)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1133 kcal/mol

Physical Properties
Molecular Weight: 347.773 g/mol	logS: -5.5989	SlogP: 4.3077	Reactive groups: 0

Topological Properties
Globularity: 0.0136081	Sterimol/B1: 2.57269	Sterimol/B2: 2.71089	Sterimol/B3: 2.82115
Sterimol/B4: 9.29794	Sterimol/L: 16.8404

Surface and Volume Properties
Accessible surface: 598.252	Positive charged surface: 323.087	Negative charged surface: 275.165	Volume: 310
Hydrophobic surface: 513.813	Hydrophilic surface: 84.439

Pharmacophoric Properties
Hydrogen bond donors: 1	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.