MMsINC Database Search


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MMsINC code: MMs00376545

Type: Neutral
Formula: C₁₇H₂₂N₂O₆

SMILES:

O(C(=O)CNC(=O)CCCCCC)CC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H22N2O6/c1-2-3-4-5-6-16(21)18-11-17(22)25-12-15(20)13-7-9-14(10-8-13)19(23)24/h7-10H,2-6,11-12H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4994 kcal/mol

Physical Properties
Molecular Weight: 350.371 g/mol	logS: -5.33077	SlogP: 2.4073	Reactive groups: 1

Topological Properties
Globularity: 0.00625857	Sterimol/B1: 2.37519	Sterimol/B2: 2.37612	Sterimol/B3: 4.06292
Sterimol/B4: 4.13009	Sterimol/L: 25.091

Surface and Volume Properties
Accessible surface: 664.861	Positive charged surface: 406.917	Negative charged surface: 257.944	Volume: 329.125
Hydrophobic surface: 429.081	Hydrophilic surface: 235.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.