MMsINC Database Search


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MMsINC code: MMs01368070

Type: Neutral
Formula: C₁₇H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)CC(OCC(=O)NC1CCCCC1C)=O

InChI:

InChI=1/C17H22ClNO3/c1-12-4-2-3-5-15(12)19-16(20)11-22-17(21)10-13-6-8-14(18)9-7-13/h6-9,12,15H,2-5,10-11H2,1H3,(H,19,20)/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0478 kcal/mol

Physical Properties
Molecular Weight: 323.82 g/mol	logS: -4.40785	SlogP: 3.12057	Reactive groups: 1

Topological Properties
Globularity: 0.0565817	Sterimol/B1: 1.99722	Sterimol/B2: 3.81329	Sterimol/B3: 3.93781
Sterimol/B4: 6.84357	Sterimol/L: 18.4589

Surface and Volume Properties
Accessible surface: 592.693	Positive charged surface: 366.282	Negative charged surface: 226.411	Volume: 309.75
Hydrophobic surface: 505.084	Hydrophilic surface: 87.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.