MMsINC Database Search


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MMsINC code: MMs02253125

Type: Ionized
Formula: C₁₈H₁₀ClO₃-

SMILES:

Clc1ccccc1C(=O)c1ccc2c(cccc2)c1C(=O)[O-]

InChI:

InChI=1/C18H11ClO3/c19-15-8-4-3-7-13(15)17(20)14-10-9-11-5-1-2-6-12(11)16(14)18(21)22/h1-10H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5518 kcal/mol

Physical Properties
Molecular Weight: 309.728 g/mol	logS: -6.29971	SlogP: 3.0877	Reactive groups: 0

Topological Properties
Globularity: 0.104072	Sterimol/B1: 3.52892	Sterimol/B2: 3.89858	Sterimol/B3: 4.75307
Sterimol/B4: 5.43943	Sterimol/L: 14.3103

Surface and Volume Properties
Accessible surface: 492.625	Positive charged surface: 200.062	Negative charged surface: 282.831	Volume: 275.75
Hydrophobic surface: 414.954	Hydrophilic surface: 77.671

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02253124
NCID-ZINC01599925