MMsINC Database Search


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

MMsINC code: MMs00000486

Type: Neutral
Formula: C₉H₆ClNO₂

SMILES:

Clc1cc2[nH]c(cc2cc1)C(O)=O

InChI:

InChI=1/C9H6ClNO2/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h1-4,11H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6464 kcal/mol

Physical Properties
Molecular Weight: 195.605 g/mol	logS: -2.53139	SlogP: 2.5195	Reactive groups: 0

Topological Properties
Globularity: 1.17183e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09849	Sterimol/B3: 2.56406
Sterimol/B4: 5.34799	Sterimol/L: 12.4549

Surface and Volume Properties
Accessible surface: 364.824	Positive charged surface: 154.843	Negative charged surface: 203.871	Volume: 165.5
Hydrophobic surface: 236.345	Hydrophilic surface: 128.479

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00000487
ACDBLOCKS-ZINC02386971