MMsINC Database Search


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MMsINC code: MMs01368770

Type: Neutral
Formula: C₁₈H₁₅ClFNO₅

SMILES:

Clc1cccc(F)c1CC(OCC(=O)NCc1cc2OCOc2cc1)=O

InChI:

InChI=1/C18H15ClFNO5/c19-13-2-1-3-14(20)12(13)7-18(23)24-9-17(22)21-8-11-4-5-15-16(6-11)26-10-25-15/h1-6H,7-10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6195 kcal/mol

Physical Properties
Molecular Weight: 379.771 g/mol	logS: -4.75292	SlogP: 2.87627	Reactive groups: 1

Topological Properties
Globularity: 0.042803	Sterimol/B1: 2.62207	Sterimol/B2: 3.17837	Sterimol/B3: 4.72777
Sterimol/B4: 5.40918	Sterimol/L: 20.1366

Surface and Volume Properties
Accessible surface: 633.479	Positive charged surface: 357.453	Negative charged surface: 276.026	Volume: 324.5
Hydrophobic surface: 489.168	Hydrophilic surface: 144.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.