MMsINC Database Search


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MMsINC code: MMs01408221

Type: Neutral
Formula: C₁₈H₁₇ClFNO₃

SMILES:

Clc1cccc(F)c1C(OCC(=O)NCCCc1ccccc1)=O

InChI:

InChI=1/C18H17ClFNO3/c19-14-9-4-10-15(20)17(14)18(23)24-12-16(22)21-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10H,5,8,11-12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6407 kcal/mol

Physical Properties
Molecular Weight: 349.789 g/mol	logS: -4.99959	SlogP: 3.38487	Reactive groups: 0

Topological Properties
Globularity: 0.0286507	Sterimol/B1: 3.29547	Sterimol/B2: 3.89975	Sterimol/B3: 4.01784
Sterimol/B4: 4.74002	Sterimol/L: 20.9318

Surface and Volume Properties
Accessible surface: 630.675	Positive charged surface: 330.534	Negative charged surface: 300.14	Volume: 317
Hydrophobic surface: 544.326	Hydrophilic surface: 86.349

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.