MMsINC Database Search


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MMsINC code: MMs02838999

Type: Neutral
Formula: C₁₀H₇ClO₅

SMILES:

Clc1cc(ccc1O)C=C(C(O)=O)C(O)=O

InChI:

InChI=1/C10H7ClO5/c11-7-4-5(1-2-8(7)12)3-6(9(13)14)10(15)16/h1-4,12H,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4675 kcal/mol

Physical Properties
Molecular Weight: 242.614 g/mol	logS: -2.23787	SlogP: 1.5982	Reactive groups: 0

Topological Properties
Globularity: 0.0589053	Sterimol/B1: 2.097	Sterimol/B2: 3.3528	Sterimol/B3: 3.95697
Sterimol/B4: 4.56706	Sterimol/L: 12.7468

Surface and Volume Properties
Accessible surface: 403.905	Positive charged surface: 206.117	Negative charged surface: 197.788	Volume: 191.5
Hydrophobic surface: 194.267	Hydrophilic surface: 209.638

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02839000
PUBCHEM-ZINC01995853