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MMsINC code: MMs02365867

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₅

SMILES:

Clc1cc(N)ccc1C(=O)NC(CCC(O)=O)C(O)=O

InChI:

InChI=1/C12H13ClN2O5/c13-8-5-6(14)1-2-7(8)11(18)15-9(12(19)20)3-4-10(16)17/h1-2,5,9H,3-4,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4471 kcal/mol

Physical Properties
Molecular Weight: 300.698 g/mol	logS: -2.06155	SlogP: 0.97	Reactive groups: 0

Topological Properties
Globularity: 0.0817086	Sterimol/B1: 2.29789	Sterimol/B2: 4.16019	Sterimol/B3: 5.13048
Sterimol/B4: 6.2138	Sterimol/L: 14.0954

Surface and Volume Properties
Accessible surface: 505.787	Positive charged surface: 276.218	Negative charged surface: 229.569	Volume: 249
Hydrophobic surface: 237.26	Hydrophilic surface: 268.527

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

MMs02365868
NCID-ZINC01758259