MMsINC Database Search


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MMsINC code: MMs02160551

Type: Neutral
Formula: C₁₅H₁₈N₂O₇

SMILES:

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

InChI:

InChI=1/C15H18N2O7/c1-9(18)16-14(8-23-10(2)19)15(24-11(3)20)12-4-6-13(7-5-12)17(21)22/h4-7,14-15H,8H2,1-3H3,(H,16,18)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3581 kcal/mol

Physical Properties
Molecular Weight: 338.316 g/mol	logS: -3.15966	SlogP: 1.3623	Reactive groups: 0

Topological Properties
Globularity: 0.163941	Sterimol/B1: 1.969	Sterimol/B2: 2.49572	Sterimol/B3: 5.34884
Sterimol/B4: 9.86308	Sterimol/L: 15.7493

Surface and Volume Properties
Accessible surface: 582.218	Positive charged surface: 309.586	Negative charged surface: 272.632	Volume: 299.875
Hydrophobic surface: 388.369	Hydrophilic surface: 193.849

Pharmacophoric Properties
Hydrogen bond donors: 1	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.