MMsINC Database Search


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

MMsINC code: MMs00848230

Type: Neutral
Formula: C₁₇H₁₁ClO₂

SMILES:

Clc1ccc(cc1)-c1cc(c2c(c1)cccc2)C(O)=O

InChI:

InChI=1/C17H11ClO2/c18-14-7-5-11(6-8-14)13-9-12-3-1-2-4-15(12)16(10-13)17(19)20/h1-10H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1361 kcal/mol

Physical Properties
Molecular Weight: 282.726 g/mol	logS: -6.39283	SlogP: 4.8584	Reactive groups: 0

Topological Properties
Globularity: 0.000106028	Sterimol/B1: 2.09755	Sterimol/B2: 2.11632	Sterimol/B3: 2.553
Sterimol/B4: 8.14291	Sterimol/L: 15.5076

Surface and Volume Properties
Accessible surface: 489.442	Positive charged surface: 197.678	Negative charged surface: 269.622	Volume: 259.5
Hydrophobic surface: 401.623	Hydrophilic surface: 87.819

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00848231
CHEMDIV-ZINC00265850