MMsINC Database Search


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MMsINC code: MMs00062671

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)=24.6821 kcal/mol

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

Topological Properties
Globularity: 1.35171e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0984	Sterimol/B3: 3.15556
Sterimol/B4: 5.98958	Sterimol/L: 15.4809

Surface and Volume Properties
Accessible surface: 462.836	Positive charged surface: 204.255	Negative charged surface: 258.581	Volume: 220.375
Hydrophobic surface: 357.998	Hydrophilic surface: 104.838

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

MMs00062672
ASINEX-ZINC00040867