MMsINC Database Search


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MMsINC code: MMs02687698

Type: Ionized
Formula: C₁₅H₁₀ClO₄-

SMILES:

Clc1cc(C=O)c(OCc2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C15H11ClO4/c16-13-5-6-14(12(7-13)8-17)20-9-10-1-3-11(4-2-10)15(18)19/h1-8H,9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0199 kcal/mol

Physical Properties
Molecular Weight: 289.694 g/mol	logS: -4.17341	SlogP: 2.3614	Reactive groups: 1

Topological Properties
Globularity: 0.0744733	Sterimol/B1: 2.4363	Sterimol/B2: 3.19403	Sterimol/B3: 4.8502
Sterimol/B4: 5.76648	Sterimol/L: 16.6067

Surface and Volume Properties
Accessible surface: 505.369	Positive charged surface: 225.776	Negative charged surface: 279.593	Volume: 254.5
Hydrophobic surface: 348.762	Hydrophilic surface: 156.607

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02687697
PUBCHEM-ZINC00467595