MMsINC Database Search


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MMsINC code: MMs02302747

Type: Neutral
Formula: C₂₁H₂₂N₂O₈

SMILES:

O(C(=O)C(CCc1ccc([N+](=O)[O-])cc1)(CCc1ccc([N+](=O)[O-])cc1)
C(OC)=O)C

InChI:

InChI=1/C21H22N2O8/c1-30-19(24)21(20(25)31-2,13-11-15-3-7-17(8-4-15)22(26)27)14-12-16-5-9-18(10-6-16)23(28)29/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.532 kcal/mol

Physical Properties
Molecular Weight: 430.413 g/mol	logS: -6.30756	SlogP: 3.40074	Reactive groups: 0

Topological Properties
Globularity: 0.165449	Sterimol/B1: 2.40636	Sterimol/B2: 2.61147	Sterimol/B3: 6.69186
Sterimol/B4: 9.58605	Sterimol/L: 19.0035

Surface and Volume Properties
Accessible surface: 689.913	Positive charged surface: 358.474	Negative charged surface: 331.439	Volume: 383.875
Hydrophobic surface: 489.205	Hydrophilic surface: 200.708

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