MMsINC Database Search


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MMsINC code: MMs00748590

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1cc(NC(=O)c2cc(OCCCC)ccc2)c(cc1)C

InChI:

InChI=1/C18H20ClNO2/c1-3-4-10-22-16-7-5-6-14(11-16)18(21)20-17-12-15(19)9-8-13(17)2/h5-9,11-12H,3-4,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5942 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -5.34421	SlogP: 5.07962	Reactive groups: 0

Topological Properties
Globularity: 0.0132046	Sterimol/B1: 2.50086	Sterimol/B2: 3.02856	Sterimol/B3: 5.12759
Sterimol/B4: 5.71995	Sterimol/L: 19.4423

Surface and Volume Properties
Accessible surface: 595.839	Positive charged surface: 339.556	Negative charged surface: 256.283	Volume: 311.125
Hydrophobic surface: 535.948	Hydrophilic surface: 59.891

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.