MMsINC Database Search


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

MMsINC code: MMs01447988

Type: Neutral
Formula: C₁₉H₂₄ClNO₃

SMILES:

Clc1ccc(cc1)C1(CCCC1)C(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C19H24ClNO3/c20-15-9-7-14(8-10-15)19(11-3-4-12-19)18(23)24-13-17(22)21-16-5-1-2-6-16/h7-10,16H,1-6,11-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7556 kcal/mol

Physical Properties
Molecular Weight: 349.858 g/mol	logS: -5.0228	SlogP: 3.7538	Reactive groups: 0

Topological Properties
Globularity: 0.057067	Sterimol/B1: 2.90897	Sterimol/B2: 3.90244	Sterimol/B3: 5.7182
Sterimol/B4: 6.52112	Sterimol/L: 16.0187

Surface and Volume Properties
Accessible surface: 622.125	Positive charged surface: 384.112	Negative charged surface: 238.013	Volume: 334.875
Hydrophobic surface: 562.435	Hydrophilic surface: 59.69

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.