MMsINC Database Search


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MMsINC code: MMs00280728

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccccc1NC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C17H18ClNO2/c1-2-3-12-21-14-10-8-13(9-11-14)17(20)19-16-7-5-4-6-15(16)18/h4-11H,2-3,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3069 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.18374	SlogP: 4.7712	Reactive groups: 0

Topological Properties
Globularity: 0.0118525	Sterimol/B1: 2.55865	Sterimol/B2: 2.96123	Sterimol/B3: 4.25107
Sterimol/B4: 5.41133	Sterimol/L: 19.454

Surface and Volume Properties
Accessible surface: 575.735	Positive charged surface: 324.256	Negative charged surface: 251.479	Volume: 294.625
Hydrophobic surface: 512.619	Hydrophilic surface: 63.116

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.