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MMsINC code: MMs00967434

Type: Ionized
Formula: C₁₇H₁₁Cl₂N₂O₃-

SMILES:

Clc1cc(NC(=O)Cc2c3cc(Cl)ccc3[nH]c2C(=O)[O-])ccc1

InChI:

InChI=1/C17H12Cl2N2O3/c18-9-2-1-3-11(6-9)20-15(22)8-13-12-7-10(19)4-5-14(12)21-16(13)17(23)24/h1-7,21H,8H2,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9067 kcal/mol

Physical Properties
Molecular Weight: 362.192 g/mol	logS: -5.55759	SlogP: 3.01937	Reactive groups: 0

Topological Properties
Globularity: 0.0840124	Sterimol/B1: 2.46336	Sterimol/B2: 3.5416	Sterimol/B3: 4.86917
Sterimol/B4: 7.21649	Sterimol/L: 15.4752

Surface and Volume Properties
Accessible surface: 555.793	Positive charged surface: 213.372	Negative charged surface: 336.732	Volume: 301.375
Hydrophobic surface: 434.265	Hydrophilic surface: 121.528

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00967433
CHEMDIV-ZINC04920228