MMsINC Database Search


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MMsINC code: MMs01630530

Type: Neutral
Formula: C₁₈H₁₇ClFNO₃

SMILES:

Clc1cccc(F)c1CC(=O)NCCc1cc2OCCOc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7301 kcal/mol

Physical Properties
Molecular Weight: 349.789 g/mol	logS: -4.70072	SlogP: 3.15164	Reactive groups: 0

Topological Properties
Globularity: 0.0550807	Sterimol/B1: 2.64872	Sterimol/B2: 3.14093	Sterimol/B3: 4.77956
Sterimol/B4: 5.55671	Sterimol/L: 18.3723

Surface and Volume Properties
Accessible surface: 597.62	Positive charged surface: 359.608	Negative charged surface: 238.012	Volume: 311.25
Hydrophobic surface: 538.252	Hydrophilic surface: 59.368

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.