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MMsINC code: MMs02877718

Type: Ionized
Formula: C₁₃H₁₄ClN₂O₄-

SMILES:

ClCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C13H15ClN2O4/c14-7-11(17)15-8-12(18)16-10(13(19)20)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,17)(H,16,18)(H,19,20)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4397 kcal/mol

Physical Properties
Molecular Weight: 297.718 g/mol	logS: -2.78662	SlogP: -1.18123	Reactive groups: 1

Topological Properties
Globularity: 0.135114	Sterimol/B1: 2.34908	Sterimol/B2: 3.50274	Sterimol/B3: 3.57286
Sterimol/B4: 8.44749	Sterimol/L: 13.5944

Surface and Volume Properties
Accessible surface: 492.438	Positive charged surface: 259.291	Negative charged surface: 233.147	Volume: 264
Hydrophobic surface: 270.485	Hydrophilic surface: 221.953

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02877717
PUBCHEM-ZINC02159774