MMsINC Database Search


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

MMsINC code: MMs02960052

Type: Neutral
Formula: C₁₅H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)CCNC(C(CC)C)C(O)=O

InChI:

InChI=1/C15H20ClNO3/c1-3-10(2)14(15(19)20)17-9-8-13(18)11-4-6-12(16)7-5-11/h4-7,10,14,17H,3,8-9H2,1-2H3,(H,19,20)/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0833 kcal/mol

Physical Properties
Molecular Weight: 297.782 g/mol	logS: -3.31475	SlogP: 3.0017	Reactive groups: 0

Topological Properties
Globularity: 0.0467664	Sterimol/B1: 2.41289	Sterimol/B2: 3.27837	Sterimol/B3: 4.57949
Sterimol/B4: 4.82087	Sterimol/L: 18.4561

Surface and Volume Properties
Accessible surface: 552.332	Positive charged surface: 317.658	Negative charged surface: 234.674	Volume: 286.375
Hydrophobic surface: 399.65	Hydrophilic surface: 152.682

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.