MMsINC Database Search


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MMsINC code: MMs03469684

Type: Neutral
Formula: C₁₈H₁₄ClFN₂O₃

SMILES:

Clc1ccc(cc1)CNC(=O)C1=CNc2c(cc(cc2F)CO)C1=O

InChI:

InChI=1/C18H14ClFN2O3/c19-12-3-1-10(2-4-12)7-22-18(25)14-8-21-16-13(17(14)24)5-11(9-23)6-15(16)20/h1-6,8,23H,7,9H2,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3058 kcal/mol

Physical Properties
Molecular Weight: 360.772 g/mol	logS: -4.65801	SlogP: 3.3127	Reactive groups: 1

Topological Properties
Globularity: 0.0464369	Sterimol/B1: 2.52323	Sterimol/B2: 4.83963	Sterimol/B3: 5.31785
Sterimol/B4: 5.66992	Sterimol/L: 16.218

Surface and Volume Properties
Accessible surface: 590.309	Positive charged surface: 308.78	Negative charged surface: 281.529	Volume: 309.125
Hydrophobic surface: 435.049	Hydrophilic surface: 155.26

Pharmacophoric Properties
Hydrogen bond donors: 3	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.