MMsINC Database Search


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

MMsINC code: MMs00530803

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₃

SMILES:

Clc1cc2N(C(=O)NCCCC)C(Oc2cc1)=O

InChI:

InChI=1/C12H13ClN2O3/c1-2-3-6-14-11(16)15-9-7-8(13)4-5-10(9)18-12(15)17/h4-5,7H,2-3,6H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3152 kcal/mol

Physical Properties
Molecular Weight: 268.7 g/mol	logS: -4.06339	SlogP: 3.1685	Reactive groups: 0

Topological Properties
Globularity: 0.0129219	Sterimol/B1: 2.37635	Sterimol/B2: 2.37669	Sterimol/B3: 4.04551
Sterimol/B4: 5.15748	Sterimol/L: 16.2858

Surface and Volume Properties
Accessible surface: 482.242	Positive charged surface: 272.128	Negative charged surface: 210.114	Volume: 237.875
Hydrophobic surface: 359.642	Hydrophilic surface: 122.6

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.