MMsINC Database Search


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MMsINC code: MMs01585541

Type: Neutral
Formula: C₁₇H₁₅ClFNO₄

SMILES:

Clc1cc(O)c(cc1)C(OCC(=O)NCCc1ccc(F)cc1)=O

InChI:

InChI=1/C17H15ClFNO4/c18-12-3-6-14(15(21)9-12)17(23)24-10-16(22)20-8-7-11-1-4-13(19)5-2-11/h1-6,9,21H,7-8,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8984 kcal/mol

Physical Properties
Molecular Weight: 351.761 g/mol	logS: -4.43587	SlogP: 2.70037	Reactive groups: 0

Topological Properties
Globularity: 0.0284041	Sterimol/B1: 2.47581	Sterimol/B2: 3.81441	Sterimol/B3: 4.71583
Sterimol/B4: 4.82739	Sterimol/L: 20.4529

Surface and Volume Properties
Accessible surface: 606.006	Positive charged surface: 319.77	Negative charged surface: 286.236	Volume: 306.125
Hydrophobic surface: 477.911	Hydrophilic surface: 128.095

Pharmacophoric Properties
Hydrogen bond donors: 2	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.