MMsINC Database Search


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MMsINC code: MMs02477426

Type: Ionized
Formula: C₁₃H₁₄ClO₂-

SMILES:

Clc1ccc(cc1)\C=C(/C(C(=O)[O-])(C)C)\C

InChI:

InChI=1/C13H15ClO2/c1-9(13(2,3)12(15)16)8-10-4-6-11(14)7-5-10/h4-8H,1-3H3,(H,15,16)/p-1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4485 kcal/mol

Physical Properties
Molecular Weight: 237.706 g/mol	logS: -3.78415	SlogP: 2.5194	Reactive groups: 0

Topological Properties
Globularity: 0.164145	Sterimol/B1: 2.26769	Sterimol/B2: 3.4884	Sterimol/B3: 4.42035
Sterimol/B4: 5.29261	Sterimol/L: 13.5602

Surface and Volume Properties
Accessible surface: 451.51	Positive charged surface: 219.726	Negative charged surface: 231.784	Volume: 230.75
Hydrophobic surface: 353.923	Hydrophilic surface: 97.587

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:

MMs02477425
NCID-ZINC05575358