MMsINC Database Search


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

MMsINC code: MMs02868458

Type: Neutral
Formula: C₁₄H₂₀ClNO₂

SMILES:

Clc1ccc(OCC(=O)NC(CC(C)C)C)cc1

InChI:

InChI=1/C14H20ClNO2/c1-10(2)8-11(3)16-14(17)9-18-13-6-4-12(15)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2546 kcal/mol

Physical Properties
Molecular Weight: 269.772 g/mol	logS: -4.22875	SlogP: 3.2696	Reactive groups: 0

Topological Properties
Globularity: 0.0798317	Sterimol/B1: 2.03268	Sterimol/B2: 3.67764	Sterimol/B3: 5.09562
Sterimol/B4: 5.45581	Sterimol/L: 16.8148

Surface and Volume Properties
Accessible surface: 536.609	Positive charged surface: 309.402	Negative charged surface: 227.206	Volume: 267.125
Hydrophobic surface: 430.462	Hydrophilic surface: 106.147

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.