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MMsINC code: MMs02261154

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₄

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)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1489 kcal/mol

Physical Properties
Molecular Weight: 322.748 g/mol	logS: -3.61314	SlogP: 2.2294	Reactive groups: 0

Topological Properties
Globularity: 0.0695671	Sterimol/B1: 2.40392	Sterimol/B2: 4.63578	Sterimol/B3: 4.69692
Sterimol/B4: 4.96571	Sterimol/L: 15.7638

Surface and Volume Properties
Accessible surface: 532.439	Positive charged surface: 264.211	Negative charged surface: 262.943	Volume: 282.375
Hydrophobic surface: 313.041	Hydrophilic surface: 219.398

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02261155
NCID-ZINC01610322