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MMsINC code: MMs02261155

Type: Ionized
Formula: C₁₅H₁₄ClN₂O₄-

SMILES:

Clc1cc2c([nH]cc2C(=O)C(=O)NC(C(C)C)C(=O)[O-])cc1

InChI:

InChI=1/C15H15ClN2O4/c1-7(2)12(15(21)22)18-14(20)13(19)10-6-17-11-4-3-8(16)5-9(10)11/h3-7,12,17H,1-2H3,(H,18,20)(H,21,22)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8199 kcal/mol

Physical Properties
Molecular Weight: 321.74 g/mol	logS: -3.87359	SlogP: 0.8947	Reactive groups: 0

Topological Properties
Globularity: 0.0764155	Sterimol/B1: 3.81658	Sterimol/B2: 4.03997	Sterimol/B3: 4.22076
Sterimol/B4: 5.70031	Sterimol/L: 14.9975

Surface and Volume Properties
Accessible surface: 536.811	Positive charged surface: 238.921	Negative charged surface: 291.936	Volume: 282.375
Hydrophobic surface: 324.609	Hydrophilic surface: 212.202

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:

MMs02261154
NCID-ZINC01610322