MMsINC Database Search


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MMsINC code: MMs02322289

Type: Ionized
Formula: C₁₈H₁₀ClO₃-

SMILES:

Clc1cc(ccc1)C(=O)c1c2c(ccc1C(=O)[O-])cccc2

InChI:

InChI=1/C18H11ClO3/c19-13-6-3-5-12(10-13)17(20)16-14-7-2-1-4-11(14)8-9-15(16)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)=75.4027 kcal/mol

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

Topological Properties
Globularity: 0.170941	Sterimol/B1: 2.79114	Sterimol/B2: 4.29599	Sterimol/B3: 5.35763
Sterimol/B4: 8.57546	Sterimol/L: 12.6536

Surface and Volume Properties
Accessible surface: 507.21	Positive charged surface: 196.599	Negative charged surface: 302.846	Volume: 275.375
Hydrophobic surface: 407.15	Hydrophilic surface: 100.06

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:

MMs02322288
NCID-ZINC01689892