MMsINC Database Search


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MMsINC code: MMs02343882

Type: Ionized
Formula: C₁₄H₁₀ClO₃-

SMILES:

Clc1cccc(-c2ccccc2)c1OCC(=O)[O-]

InChI:

InChI=1/C14H11ClO3/c15-12-8-4-7-11(10-5-2-1-3-6-10)14(12)18-9-13(16)17/h1-8H,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9136 kcal/mol

Physical Properties
Molecular Weight: 261.684 g/mol	logS: -4.85222	SlogP: 2.1357	Reactive groups: 0

Topological Properties
Globularity: 0.144795	Sterimol/B1: 3.35503	Sterimol/B2: 3.3694	Sterimol/B3: 4.30268
Sterimol/B4: 6.78303	Sterimol/L: 12.243

Surface and Volume Properties
Accessible surface: 453.33	Positive charged surface: 206.002	Negative charged surface: 243.596	Volume: 237
Hydrophobic surface: 363.035	Hydrophilic surface: 90.295

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:

MMs02343881
NCID-ZINC01718560