MMsINC Database Search


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MMsINC code: MMs01538485

Type: Neutral
Formula: C₁₉H₂₀N₂O₇

SMILES:

O(C)c1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(OC(C)C)cc1

InChI:

InChI=1/C19H20N2O7/c1-12(2)28-15-7-4-13(5-8-15)19(23)27-11-18(22)20-16-9-6-14(21(24)25)10-17(16)26-3/h4-10,12H,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.752 kcal/mol

Physical Properties
Molecular Weight: 388.376 g/mol	logS: -5.30845	SlogP: 3.1861	Reactive groups: 0

Topological Properties
Globularity: 0.0164016	Sterimol/B1: 2.0691	Sterimol/B2: 4.85733	Sterimol/B3: 5.09902
Sterimol/B4: 5.35343	Sterimol/L: 21.712

Surface and Volume Properties
Accessible surface: 678.723	Positive charged surface: 405.936	Negative charged surface: 272.788	Volume: 350.375
Hydrophobic surface: 461.887	Hydrophilic surface: 216.836

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.