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MMsINC code: MMs02918483

Type: Ionized
Formula: C₁₈H₁₂Cl₂NO₂-

SMILES:

Clc1cc(Cl)ccc1-c1nc2c(cc(cc2C)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H13Cl2NO2/c1-9-5-10(2)17-13(6-9)14(18(22)23)8-16(21-17)12-4-3-11(19)7-15(12)20/h3-8H,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1323 kcal/mol

Physical Properties
Molecular Weight: 345.205 g/mol	logS: -6.70142	SlogP: 4.18894	Reactive groups: 0

Topological Properties
Globularity: 0.0631325	Sterimol/B1: 3.46372	Sterimol/B2: 4.54147	Sterimol/B3: 5.15129
Sterimol/B4: 5.96979	Sterimol/L: 16.3591

Surface and Volume Properties
Accessible surface: 555.229	Positive charged surface: 223.734	Negative charged surface: 324.247	Volume: 303.75
Hydrophobic surface: 465.578	Hydrophilic surface: 89.651

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

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Parent related molecule:

MMs02918482
PUBCHEM-ZINC02760770