MMsINC Database Search


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MMsINC code: MMs00789625

Type: Neutral
Formula: C₁₈H₂₀ClNO₃

SMILES:

Clc1ccccc1CNC(=O)c1cc(OCCOCC)ccc1

InChI:

InChI=1/C18H20ClNO3/c1-2-22-10-11-23-16-8-5-7-14(12-16)18(21)20-13-15-6-3-4-9-17(15)19/h3-9,12H,2,10-11,13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3259 kcal/mol

Physical Properties
Molecular Weight: 333.815 g/mol	logS: -4.55343	SlogP: 3.9517	Reactive groups: 0

Topological Properties
Globularity: 0.0332511	Sterimol/B1: 2.20891	Sterimol/B2: 2.89242	Sterimol/B3: 5.04268
Sterimol/B4: 6.70793	Sterimol/L: 19.921

Surface and Volume Properties
Accessible surface: 633.812	Positive charged surface: 384.373	Negative charged surface: 249.439	Volume: 320.375
Hydrophobic surface: 556.94	Hydrophilic surface: 76.872

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.