MMsINC Database Search


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

MMsINC code: MMs00269613

Type: Ionized
Formula: C₁₆H₂₁ClNO₃-

SMILES:

Clc1ccccc1NC(=O)CC(C(CC(C)C)C(=O)[O-])C

InChI:

InChI=1/C16H22ClNO3/c1-10(2)8-12(16(20)21)11(3)9-15(19)18-14-7-5-4-6-13(14)17/h4-7,10-12H,8-9H2,1-3H3,(H,18,19)(H,20,21)/p-1/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5518 kcal/mol

Physical Properties
Molecular Weight: 310.801 g/mol	logS: -4.80581	SlogP: 2.7169	Reactive groups: 0

Topological Properties
Globularity: 0.0724643	Sterimol/B1: 2.74935	Sterimol/B2: 3.37217	Sterimol/B3: 4.92887
Sterimol/B4: 6.05986	Sterimol/L: 16.4319

Surface and Volume Properties
Accessible surface: 568.106	Positive charged surface: 301.414	Negative charged surface: 266.692	Volume: 302.625
Hydrophobic surface: 421.156	Hydrophilic surface: 146.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00269612
ASINEX-ZINC02344551