MMsINC Database Search


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MMsINC code: MMs00700940

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(NC(=O)c2cc(OCCCC)ccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6224 kcal/mol

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

Topological Properties
Globularity: 0.0136337	Sterimol/B1: 2.48682	Sterimol/B2: 3.30967	Sterimol/B3: 4.33089
Sterimol/B4: 6.08317	Sterimol/L: 19.5076

Surface and Volume Properties
Accessible surface: 582.206	Positive charged surface: 326.985	Negative charged surface: 255.221	Volume: 293.125
Hydrophobic surface: 515.28	Hydrophilic surface: 66.926

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.