MMsINC Database Search


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MMsINC code: MMs01734068

Type: Ionized
Formula: C₁₃H₈ClO₃-

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)/p-1/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7831 kcal/mol

Physical Properties
Molecular Weight: 247.657 g/mol	logS: -5.00159	SlogP: 2.3631	Reactive groups: 0

Topological Properties
Globularity: 7.00909e-08	Sterimol/B1: 2.09768	Sterimol/B2: 2.09811	Sterimol/B3: 2.57153
Sterimol/B4: 6.46967	Sterimol/L: 15.2425

Surface and Volume Properties
Accessible surface: 453.777	Positive charged surface: 176.575	Negative charged surface: 277.202	Volume: 222.25
Hydrophobic surface: 339.791	Hydrophilic surface: 113.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01734067
IBS-ZINC00265428