MMsINC Database Search


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MMsINC code: MMs01734067

Type: Neutral
Formula: C₁₃H₉ClO₃

SMILES:

Clc1cc(ccc1)-c1oc(cc1)\C=C\C(O)=O

InChI:

InChI=1/C13H9ClO3/c14-10-3-1-2-9(8-10)12-6-4-11(17-12)5-7-13(15)16/h1-8H,(H,15,16)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5987 kcal/mol

Physical Properties
Molecular Weight: 248.665 g/mol	logS: -4.74114	SlogP: 3.6978	Reactive groups: 0

Topological Properties
Globularity: 1.74041e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09843	Sterimol/B3: 2.56312
Sterimol/B4: 6.68475	Sterimol/L: 15.3331

Surface and Volume Properties
Accessible surface: 461.886	Positive charged surface: 203.194	Negative charged surface: 258.692	Volume: 222.125
Hydrophobic surface: 356.489	Hydrophilic surface: 105.397

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

MMs01734068
IBS-ZINC00265428