MMsINC Database Search


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

MMsINC code: MMs02664311

Type: Neutral
Formula: C₁₂H₁₄ClNO₃

SMILES:

Clc1ccc(cc1NC(=O)C(C)C)C(OC)=O

InChI:

InChI=1/C12H14ClNO3/c1-7(2)11(15)14-10-6-8(12(16)17-3)4-5-9(10)13/h4-7H,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8737 kcal/mol

Physical Properties
Molecular Weight: 255.701 g/mol	logS: -3.11389	SlogP: 2.7211	Reactive groups: 0

Topological Properties
Globularity: 0.0492405	Sterimol/B1: 2.07518	Sterimol/B2: 3.71826	Sterimol/B3: 4.54695
Sterimol/B4: 6.10757	Sterimol/L: 14.385

Surface and Volume Properties
Accessible surface: 478.527	Positive charged surface: 289.208	Negative charged surface: 189.319	Volume: 232.5
Hydrophobic surface: 371.633	Hydrophilic surface: 106.894

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.