MMsINC Database Search


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

MMsINC code: MMs00837399

Type: Ionized
Formula: C₁₅H₁₀Cl₂NO₃-

SMILES:

Clc1cc(C(=O)Nc2ccccc2C)c(cc1Cl)C(=O)[O-]

InChI:

InChI=1/C15H11Cl2NO3/c1-8-4-2-3-5-13(8)18-14(19)9-6-11(16)12(17)7-10(9)15(20)21/h2-7H,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7607 kcal/mol

Physical Properties
Molecular Weight: 323.155 g/mol	logS: -5.21377	SlogP: 2.91762	Reactive groups: 0

Topological Properties
Globularity: 0.0297563	Sterimol/B1: 2.38892	Sterimol/B2: 2.40944	Sterimol/B3: 4.08715
Sterimol/B4: 6.69106	Sterimol/L: 15.696

Surface and Volume Properties
Accessible surface: 502.44	Positive charged surface: 195.517	Negative charged surface: 306.923	Volume: 270
Hydrophobic surface: 415.425	Hydrophilic surface: 87.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00837398
CHEMDIV-ZINC00191310