MMsINC Database Search


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MMsINC code: MMs00939320

Type: Ionized
Formula: C₁₄H₁₀Cl₂NO₂-

SMILES:

Clc1cccc(Cl)c1CNc1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H11Cl2NO2/c15-11-5-3-6-12(16)10(11)8-17-13-7-2-1-4-9(13)14(18)19/h1-7,17H,8H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2794 kcal/mol

Physical Properties
Molecular Weight: 295.145 g/mol	logS: -4.64767	SlogP: 3.2354	Reactive groups: 0

Topological Properties
Globularity: 0.105633	Sterimol/B1: 3.62705	Sterimol/B2: 4.79848	Sterimol/B3: 4.79873
Sterimol/B4: 5.46821	Sterimol/L: 14.2151

Surface and Volume Properties
Accessible surface: 490.217	Positive charged surface: 192.758	Negative charged surface: 297.458	Volume: 252.75
Hydrophobic surface: 409.555	Hydrophilic surface: 80.662

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00939319
CHEMDIV-ZINC04636434