MMsINC Database Search


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

MMsINC code: MMs00825318

Type: Neutral
Formula: C₁₅H₁₅Cl₂NO₃

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)/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7672 kcal/mol

Physical Properties
Molecular Weight: 328.195 g/mol	logS: -4.60827	SlogP: 4.0234	Reactive groups: 0

Topological Properties
Globularity: 0.0570625	Sterimol/B1: 2.1328	Sterimol/B2: 3.84993	Sterimol/B3: 4.20309
Sterimol/B4: 7.0136	Sterimol/L: 16.858

Surface and Volume Properties
Accessible surface: 555.84	Positive charged surface: 262.83	Negative charged surface: 293.01	Volume: 285.5
Hydrophobic surface: 421.646	Hydrophilic surface: 134.194

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00825319
CHEMBRIDGE-ZINC05008223