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MMsINC code: MMs02494562

Type: Neutral
Formula: C₉H₁₁ClN₂O₅

SMILES:

ClC1C(O)C(OC1N1C=CC(=O)NC1=O)CO

InChI:

InChI=1/C9H11ClN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,11,14,16)/t4-,6-,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4346 kcal/mol

Physical Properties
Molecular Weight: 262.649 g/mol	logS: -0.83947	SlogP: -0.8427	Reactive groups: 0

Topological Properties
Globularity: 0.102584	Sterimol/B1: 2.50701	Sterimol/B2: 3.25824	Sterimol/B3: 3.64203
Sterimol/B4: 6.91507	Sterimol/L: 12.3783

Surface and Volume Properties
Accessible surface: 420.158	Positive charged surface: 245.808	Negative charged surface: 174.35	Volume: 208.25
Hydrophobic surface: 161.163	Hydrophilic surface: 258.995

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.