MMsINC Database Search


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

MMsINC code: MMs00000847

Type: Neutral
Formula: C₈H₇Cl₂NO₂

SMILES:

Clc1c(cccc1Cl)C(N)C(O)=O

InChI:

InChI=1/C8H7Cl2NO2/c9-5-3-1-2-4(6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9811 kcal/mol

Physical Properties
Molecular Weight: 220.055 g/mol	logS: -2.51422	SlogP: 2.1733	Reactive groups: 0

Topological Properties
Globularity: 0.142993	Sterimol/B1: 2.40769	Sterimol/B2: 2.7046	Sterimol/B3: 3.45921
Sterimol/B4: 5.88744	Sterimol/L: 9.76758

Surface and Volume Properties
Accessible surface: 367.869	Positive charged surface: 156.621	Negative charged surface: 211.247	Volume: 175.5
Hydrophobic surface: 233.676	Hydrophilic surface: 134.193

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

MMs00000848
ACDBLOCKS-ZINC02582453