MMsINC Database Search


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MMsINC code: MMs01937625

Type: Neutral
Formula: C₁₇H₁₁ClO₅

SMILES:

Clc1ccc(cc1)\C=C\1/Oc2c(ccc(OCC(O)=O)c2)C/1=O

InChI:

InChI=1/C17H11ClO5/c18-11-3-1-10(2-4-11)7-15-17(21)13-6-5-12(8-14(13)23-15)22-9-16(19)20/h1-8H,9H2,(H,19,20)/b15-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8154 kcal/mol

Physical Properties
Molecular Weight: 330.723 g/mol	logS: -5.329	SlogP: 3.4196	Reactive groups: 1

Topological Properties
Globularity: 0.00283512	Sterimol/B1: 2.22865	Sterimol/B2: 2.51972	Sterimol/B3: 4.38949
Sterimol/B4: 6.35179	Sterimol/L: 17.9265

Surface and Volume Properties
Accessible surface: 555.384	Positive charged surface: 265.076	Negative charged surface: 290.307	Volume: 282.625
Hydrophobic surface: 398.665	Hydrophilic surface: 156.719

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01937626
IBS-ZINC05305861