MMsINC Database Search


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MMsINC code: MMs01578534

Type: Neutral
Formula: C₁₈H₁₆N₂O₇

SMILES:

O1CCOc2c1cc(NC(=O)C(OC(=O)c1cc([N+](=O)[O-])ccc1)C)cc2

InChI:

InChI=1/C18H16N2O7/c1-11(27-18(22)12-3-2-4-14(9-12)20(23)24)17(21)19-13-5-6-15-16(10-13)26-8-7-25-15/h2-6,9-11H,7-8H2,1H3,(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.839 kcal/mol

Physical Properties
Molecular Weight: 372.333 g/mol	logS: -5.13008	SlogP: 2.55	Reactive groups: 0

Topological Properties
Globularity: 0.0262863	Sterimol/B1: 2.13997	Sterimol/B2: 2.45218	Sterimol/B3: 4.29068
Sterimol/B4: 6.75355	Sterimol/L: 20.6384

Surface and Volume Properties
Accessible surface: 625.897	Positive charged surface: 351.532	Negative charged surface: 274.365	Volume: 321.875
Hydrophobic surface: 432.595	Hydrophilic surface: 193.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.