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MMsINC code: MMs00967443

Type: Ionized
Formula: C₁₈H₁₃Cl₂N₂O₄-

SMILES:

Clc1cc(NC(=O)Cc2c3cc(Cl)ccc3[nH]c2C(=O)[O-])ccc1OC

InChI:

InChI=1/C18H14Cl2N2O4/c1-26-15-5-3-10(7-13(15)20)21-16(23)8-12-11-6-9(19)2-4-14(11)22-17(12)18(24)25/h2-7,22H,8H2,1H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3373 kcal/mol

Physical Properties
Molecular Weight: 392.218 g/mol	logS: -5.60797	SlogP: 3.02797	Reactive groups: 0

Topological Properties
Globularity: 0.0629024	Sterimol/B1: 2.6787	Sterimol/B2: 4.65298	Sterimol/B3: 4.8838
Sterimol/B4: 6.77865	Sterimol/L: 17.4395

Surface and Volume Properties
Accessible surface: 602.339	Positive charged surface: 280.993	Negative charged surface: 316.586	Volume: 328
Hydrophobic surface: 476.96	Hydrophilic surface: 125.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00967442
CHEMDIV-ZINC04920244