MMsINC Database Search


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MMsINC code: MMs00794971

Type: Neutral
Formula: C₁₁H₁₁ClN₂O₅

SMILES:

Clc1cc([N+](=O)[O-])ccc1COC(=O)CNC(=O)C

InChI:

InChI=1/C11H11ClN2O5/c1-7(15)13-5-11(16)19-6-8-2-3-9(14(17)18)4-10(8)12/h2-4H,5-6H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6846 kcal/mol

Physical Properties
Molecular Weight: 286.671 g/mol	logS: -3.47106	SlogP: 1.6939	Reactive groups: 1

Topological Properties
Globularity: 0.00884988	Sterimol/B1: 2.37556	Sterimol/B2: 2.51213	Sterimol/B3: 4.02404
Sterimol/B4: 5.24788	Sterimol/L: 17.4159

Surface and Volume Properties
Accessible surface: 499.384	Positive charged surface: 228.416	Negative charged surface: 270.968	Volume: 237.375
Hydrophobic surface: 316.153	Hydrophilic surface: 183.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.