MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00825323

Type: Ionized
Formula: C₁₅H₁₄Cl₂NO₃-

SMILES:

ClC(Cl)=CC1C(C)(C)C1C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H15Cl2NO3/c1-15(2)10(7-11(16)17)12(15)13(19)18-9-5-3-8(4-6-9)14(20)21/h3-7,10,12H,1-2H3,(H,18,19)(H,20,21)/p-1/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0328 kcal/mol

Physical Properties
Molecular Weight: 327.187 g/mol	logS: -4.86872	SlogP: 2.6887	Reactive groups: 0

Topological Properties
Globularity: 0.101016	Sterimol/B1: 2.53441	Sterimol/B2: 2.57997	Sterimol/B3: 5.32669
Sterimol/B4: 6.75522	Sterimol/L: 15.4118

Surface and Volume Properties
Accessible surface: 548.078	Positive charged surface: 229.173	Negative charged surface: 318.905	Volume: 289.125
Hydrophobic surface: 421.115	Hydrophilic surface: 126.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00825322
CHEMBRIDGE-ZINC05008237