MMsINC Database Search


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MMsINC code: MMs01485653

Type: Neutral
Formula: C₂₀H₂₀N₂O₈

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(OCC)=O)C(OCC)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H20N2O8/c1-3-28-19(24)13-9-14(20(25)29-4-2)11-15(10-13)21-18(23)12-30-17-7-5-16(6-8-17)22(26)27/h5-11H,3-4,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.766 kcal/mol

Physical Properties
Molecular Weight: 416.386 g/mol	logS: -5.6398	SlogP: 2.9657	Reactive groups: 0

Topological Properties
Globularity: 0.0136067	Sterimol/B1: 2.54825	Sterimol/B2: 2.66942	Sterimol/B3: 3.10221
Sterimol/B4: 9.66137	Sterimol/L: 21.8548

Surface and Volume Properties
Accessible surface: 727.31	Positive charged surface: 422.956	Negative charged surface: 304.354	Volume: 369.75
Hydrophobic surface: 467.777	Hydrophilic surface: 259.533

Pharmacophoric Properties
Hydrogen bond donors: 1	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.