MMsINC Database Search


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MMsINC code: MMs02346931

Type: Neutral
Formula: C₁₉H₁₈N₂O₈

SMILES:

O(C(=O)C(C(C([N+](=O)[O-])c1ccccc1)c1cc([N+](=O)[O-])ccc1)C(
OC)=O)C

InChI:

InChI=1/C19H18N2O8/c1-28-18(22)16(19(23)29-2)15(13-9-6-10-14(11-13)20(24)25)17(21(26)27)12-7-4-3-5-8-12/h3-11,15-17H,1-2H3/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.623 kcal/mol

Physical Properties
Molecular Weight: 402.359 g/mol	logS: -5.18613	SlogP: 2.7541	Reactive groups: 1

Topological Properties
Globularity: 0.357258	Sterimol/B1: 2.50513	Sterimol/B2: 2.52655	Sterimol/B3: 7.54574
Sterimol/B4: 9.05854	Sterimol/L: 15.1924

Surface and Volume Properties
Accessible surface: 599.712	Positive charged surface: 313.484	Negative charged surface: 286.228	Volume: 343.625
Hydrophobic surface: 409.765	Hydrophilic surface: 189.947

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.