MMsINC Database Search


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

MMsINC code: MMs02864847

Type: Neutral
Formula: C₉H₁₀ClNO₂

SMILES:

Clc1cc(ccc1)C(N)(C(O)=O)C

InChI:

InChI=1/C9H10ClNO2/c1-9(11,8(12)13)6-3-2-4-7(10)5-6/h2-5H,11H2,1H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7286 kcal/mol

Physical Properties
Molecular Weight: 199.637 g/mol	logS: -2.10714	SlogP: 1.91	Reactive groups: 0

Topological Properties
Globularity: 0.187134	Sterimol/B1: 2.46598	Sterimol/B2: 3.07791	Sterimol/B3: 4.68222
Sterimol/B4: 5.21207	Sterimol/L: 10.4828

Surface and Volume Properties
Accessible surface: 372.143	Positive charged surface: 179.61	Negative charged surface: 192.533	Volume: 178.5
Hydrophobic surface: 231.889	Hydrophilic surface: 140.254

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02864848
PUBCHEM-ZINC02046045