MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01662949

Type: Neutral
Formula: C₁₉H₂₄ClNO₃

SMILES:

Clc1ccc(cc1)CC(OC(C(=O)NCCC=1CCCCC=1)C)=O

InChI:

InChI=1/C19H24ClNO3/c1-14(19(23)21-12-11-15-5-3-2-4-6-15)24-18(22)13-16-7-9-17(20)10-8-16/h5,7-10,14H,2-4,6,11-13H2,1H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0931 kcal/mol

Physical Properties
Molecular Weight: 349.858 g/mol	logS: -5.0295	SlogP: 3.82087	Reactive groups: 1

Topological Properties
Globularity: 0.0323461	Sterimol/B1: 2.10087	Sterimol/B2: 2.9162	Sterimol/B3: 4.1501
Sterimol/B4: 6.80323	Sterimol/L: 21.6423

Surface and Volume Properties
Accessible surface: 666.568	Positive charged surface: 412.965	Negative charged surface: 253.603	Volume: 342.375
Hydrophobic surface: 561.577	Hydrophilic surface: 104.991

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.