MMsINC Database Search


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MMsINC code: MMs02436242

Type: Ionized
Formula: C₁₈H₁₂ClO₂-

SMILES:

Clc1c2c(ccc1)c(ccc2)Cc1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H13ClO2/c19-17-10-4-8-14-12(6-3-9-16(14)17)11-13-5-1-2-7-15(13)18(20)21/h1-10H,11H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0136 kcal/mol

Physical Properties
Molecular Weight: 295.745 g/mol	logS: -6.34328	SlogP: 3.44747	Reactive groups: 0

Topological Properties
Globularity: 0.2216	Sterimol/B1: 2.49013	Sterimol/B2: 4.11088	Sterimol/B3: 5.86215
Sterimol/B4: 6.77459	Sterimol/L: 13.4553

Surface and Volume Properties
Accessible surface: 498.73	Positive charged surface: 211.445	Negative charged surface: 279.232	Volume: 277.375
Hydrophobic surface: 421.846	Hydrophilic surface: 76.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs02436241
NCID-ZINC05064721