MMsINC Database Search


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MMsINC code: MMs01739602

Type: Neutral
Formula: C₁₁H₁₃ClN₂O₅

SMILES:

ClCC(=O)NC(C(O)c1ccc([N+](=O)[O-])cc1)CO

InChI:

InChI=1/C11H13ClN2O5/c12-5-10(16)13-9(6-15)11(17)7-1-3-8(4-2-7)14(18)19/h1-4,9,11,15,17H,5-6H2,(H,13,16)/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.661 kcal/mol

Physical Properties
Molecular Weight: 288.687 g/mol	logS: -2.68144	SlogP: 0.4396	Reactive groups: 1

Topological Properties
Globularity: 0.168873	Sterimol/B1: 2.63329	Sterimol/B2: 2.79192	Sterimol/B3: 4.19904
Sterimol/B4: 7.80175	Sterimol/L: 12.7795

Surface and Volume Properties
Accessible surface: 478.086	Positive charged surface: 234.03	Negative charged surface: 244.056	Volume: 240
Hydrophobic surface: 223.016	Hydrophilic surface: 255.07

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.