MMsINC Database Search


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

MMsINC code: MMs02114174

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₂

SMILES:

Clc1cc(ccc1)-c1nc2c(cc(Cl)cc2)c(C(O)=O)c1C

InChI:

InChI=1/C17H11Cl2NO2/c1-9-15(17(21)22)13-8-12(19)5-6-14(13)20-16(9)10-3-2-4-11(18)7-10/h2-8H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4368 kcal/mol

Physical Properties
Molecular Weight: 332.186 g/mol	logS: -5.96705	SlogP: 5.21522	Reactive groups: 0

Topological Properties
Globularity: 0.0470024	Sterimol/B1: 3.09239	Sterimol/B2: 3.1493	Sterimol/B3: 3.28192
Sterimol/B4: 7.14339	Sterimol/L: 15.4147

Surface and Volume Properties
Accessible surface: 527.057	Positive charged surface: 203.864	Negative charged surface: 316.161	Volume: 285.25
Hydrophobic surface: 428.94	Hydrophilic surface: 98.117

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02114175
KEYORGANICS-ZINC03883718