MMsINC Database Search


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

MMsINC code: MMs03039399

Type: Neutral
Formula: C₁₁H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)C(N)(C(O)=O)C1CC1

InChI:

InChI=1/C11H12ClNO2/c12-9-5-3-8(4-6-9)11(13,10(14)15)7-1-2-7/h3-7H,1-2,13H2,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0991 kcal/mol

Physical Properties
Molecular Weight: 225.675 g/mol	logS: -2.40864	SlogP: 2.3001	Reactive groups: 0

Topological Properties
Globularity: 0.295431	Sterimol/B1: 2.73708	Sterimol/B2: 3.12601	Sterimol/B3: 4.45071
Sterimol/B4: 5.34165	Sterimol/L: 12.2984

Surface and Volume Properties
Accessible surface: 412.821	Positive charged surface: 204.72	Negative charged surface: 208.101	Volume: 205.375
Hydrophobic surface: 270.959	Hydrophilic surface: 141.862

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

MMs03039400
PUBCHEM-ZINC03677385