MMsINC Database Search


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

MMsINC code: MMs02855642

Type: Neutral
Formula: C₁₁H₁₁ClN₂O₂

SMILES:

Clc1cc2[nH]cc(c2cc1)CC(N)C(O)=O

InChI:

InChI=1/C11H11ClN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8299 kcal/mol

Physical Properties
Molecular Weight: 238.674 g/mol	logS: -2.1313	SlogP: 1.77567	Reactive groups: 0

Topological Properties
Globularity: 0.0610522	Sterimol/B1: 2.54313	Sterimol/B2: 2.92677	Sterimol/B3: 3.19005
Sterimol/B4: 6.1909	Sterimol/L: 13.6059

Surface and Volume Properties
Accessible surface: 427.517	Positive charged surface: 216.279	Negative charged surface: 206.493	Volume: 209.5
Hydrophobic surface: 246.326	Hydrophilic surface: 181.191

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