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MMsINC code: MMs00447550

Type: Neutral
Formula: C₁₁H₁₃ClN₂O₃

SMILES:

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

InChI:

InChI=1/C11H13ClN2O3/c1-6-3-4-8(5-9(6)12)14-11(17)13-7(2)10(15)16/h3-5,7H,1-2H3,(H,15,16)(H2,13,14,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2607 kcal/mol

Physical Properties
Molecular Weight: 256.689 g/mol	logS: -2.646	SlogP: 2.24302	Reactive groups: 0

Topological Properties
Globularity: 0.0547666	Sterimol/B1: 2.98468	Sterimol/B2: 3.48936	Sterimol/B3: 3.5284
Sterimol/B4: 4.97117	Sterimol/L: 15.1471

Surface and Volume Properties
Accessible surface: 471.678	Positive charged surface: 259.188	Negative charged surface: 212.49	Volume: 225.625
Hydrophobic surface: 302.296	Hydrophilic surface: 169.382

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00447551
AURORAFEINCHEMIE-ZINC00543006