MMsINC Database Search


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MMsINC code: MMs00054832

Type: Ionized
Formula: C₁₃H₈ClO₂-

SMILES:

Clc1ccccc1-c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H9ClO2/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4323 kcal/mol

Physical Properties
Molecular Weight: 231.658 g/mol	logS: -4.7754	SlogP: 2.3705	Reactive groups: 0

Topological Properties
Globularity: 0.10521	Sterimol/B1: 2.22303	Sterimol/B2: 3.49754	Sterimol/B3: 4.98472
Sterimol/B4: 5.16344	Sterimol/L: 13.0804

Surface and Volume Properties
Accessible surface: 423.21	Positive charged surface: 175.805	Negative charged surface: 246.312	Volume: 210.5
Hydrophobic surface: 333.751	Hydrophilic surface: 89.459

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

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Parent related molecule:

MMs00054831
APOLLO-ZINC02574062