MMsINC Database Search


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MMsINC code: MMs02013167

Type: Ionized
Formula: C₂₁H₁₁ClNO₄-

SMILES:

Clc1cc(Nc2ccccc2C(=O)[O-])c2c(c1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C21H12ClNO4/c22-11-9-15-18(20(25)13-6-2-1-5-12(13)19(15)24)17(10-11)23-16-8-4-3-7-14(16)21(26)27/h1-10,23H,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5986 kcal/mol

Physical Properties
Molecular Weight: 376.775 g/mol	logS: -6.46946	SlogP: 3.2225	Reactive groups: 0

Topological Properties
Globularity: 0.036826	Sterimol/B1: 2.99328	Sterimol/B2: 3.84262	Sterimol/B3: 3.84384
Sterimol/B4: 8.24495	Sterimol/L: 16.2885

Surface and Volume Properties
Accessible surface: 567.974	Positive charged surface: 250.302	Negative charged surface: 317.672	Volume: 325.125
Hydrophobic surface: 438.223	Hydrophilic surface: 129.751

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02013166
IFLAB-ZINC04076936