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MMsINC code: MMs01526899

Type: Ionized
Formula: C₂₁H₁₄Cl₂NO₂-

SMILES:

Clc1c(cccc1Cl)\C=C/1\CCCc2c\1nc1c(cccc1)c2C(=O)[O-]

InChI:

InChI=1/C21H15Cl2NO2/c22-16-9-4-5-12(19(16)23)11-13-6-3-8-15-18(21(25)26)14-7-1-2-10-17(14)24-20(13)15/h1-2,4-5,7,9-11H,3,6,8H2,(H,25,26)/p-1/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5268 kcal/mol

Physical Properties
Molecular Weight: 383.254 g/mol	logS: -6.66265	SlogP: 4.78197	Reactive groups: 0

Topological Properties
Globularity: 0.0677941	Sterimol/B1: 3.54425	Sterimol/B2: 3.70872	Sterimol/B3: 4.77139
Sterimol/B4: 7.11469	Sterimol/L: 16.2029

Surface and Volume Properties
Accessible surface: 594.089	Positive charged surface: 263.122	Negative charged surface: 325.881	Volume: 336.75
Hydrophobic surface: 503.202	Hydrophilic surface: 90.887

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01526898
ENAMINE-ZINC03885015