MMsINC Database Search


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MMsINC code: MMs01886970

Type: Neutral
Formula: C₁₃H₉ClO₃

SMILES:

Clc1ccc(cc1)-c1oc(cc1)\C=C/C(O)=O

InChI:

InChI=1/C13H9ClO3/c14-10-3-1-9(2-4-10)12-7-5-11(17-12)6-8-13(15)16/h1-8H,(H,15,16)/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8444 kcal/mol

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

Topological Properties
Globularity: 0.0383173	Sterimol/B1: 2.23418	Sterimol/B2: 3.26087	Sterimol/B3: 3.4223
Sterimol/B4: 5.66551	Sterimol/L: 14.0337

Surface and Volume Properties
Accessible surface: 441.853	Positive charged surface: 205.256	Negative charged surface: 236.597	Volume: 218.875
Hydrophobic surface: 360.349	Hydrophilic surface: 81.504

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: no related molecules available.