MMsINC Database Search


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MMsINC code: MMs01449654

Type: Neutral
Formula: C₁₇H₂₄N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)N(C(C)C)C(C)C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C17H24N2O7/c1-10(2)18(11(3)4)16(20)9-26-17(21)12-7-14(24-5)15(25-6)8-13(12)19(22)23/h7-8,10-11H,9H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.722 kcal/mol

Physical Properties
Molecular Weight: 368.386 g/mol	logS: -4.03302	SlogP: 2.4142	Reactive groups: 0

Topological Properties
Globularity: 0.082633	Sterimol/B1: 2.21485	Sterimol/B2: 5.14773	Sterimol/B3: 6.25964
Sterimol/B4: 6.51225	Sterimol/L: 17.3209

Surface and Volume Properties
Accessible surface: 621.358	Positive charged surface: 403.584	Negative charged surface: 217.775	Volume: 337.375
Hydrophobic surface: 408.654	Hydrophilic surface: 212.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.