MMsINC Database Search


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MMsINC code: MMs01548999

Type: Neutral
Formula: C₁₈H₁₇ClFNO₄

SMILES:

Clc1cc(C(OCC(=O)NCCc2ccc(F)cc2)=O)c(OC)cc1

InChI:

InChI=1/C18H17ClFNO4/c1-24-16-7-4-13(19)10-15(16)18(23)25-11-17(22)21-9-8-12-2-5-14(20)6-3-12/h2-7,10H,8-9,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4691 kcal/mol

Physical Properties
Molecular Weight: 365.788 g/mol	logS: -4.8482	SlogP: 3.00337	Reactive groups: 0

Topological Properties
Globularity: 0.0248367	Sterimol/B1: 2.57528	Sterimol/B2: 3.61807	Sterimol/B3: 3.62021
Sterimol/B4: 8.31156	Sterimol/L: 19.6759

Surface and Volume Properties
Accessible surface: 646.369	Positive charged surface: 373.864	Negative charged surface: 272.505	Volume: 326
Hydrophobic surface: 556.728	Hydrophilic surface: 89.641

Pharmacophoric Properties
Hydrogen bond donors: 1	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.