MMsINC Database Search


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MMsINC code: MMs03801826

Type: Ionized
Formula: C₁₈H₁₀ClO₃-

SMILES:

Clc1cc2cc(ccc2cc1)C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H11ClO3/c19-14-8-7-11-5-6-12(9-13(11)10-14)17(20)15-3-1-2-4-16(15)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)=74.0334 kcal/mol

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

Topological Properties
Globularity: 0.0889453	Sterimol/B1: 2.21663	Sterimol/B2: 3.8113	Sterimol/B3: 4.40353
Sterimol/B4: 5.37056	Sterimol/L: 15.9021

Surface and Volume Properties
Accessible surface: 507.407	Positive charged surface: 196.775	Negative charged surface: 300.117	Volume: 277.875
Hydrophobic surface: 406.897	Hydrophilic surface: 100.51

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

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Parent related molecule:

MMs03801825
PUBCHEM-ZINC06567857