MMsINC Database Search


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MMsINC code: MMs01410346

Type: Neutral
Formula: C₁₉H₂₀N₂O₈

SMILES:

O(C)c1cc(OC)ccc1C(OC(C(=O)Nc1cc([N+](=O)[O-])ccc1OC)C)=O

InChI:

InChI=1/C19H20N2O8/c1-11(29-19(23)14-7-6-13(26-2)10-17(14)28-4)18(22)20-15-9-12(21(24)25)5-8-16(15)27-3/h5-11H,1-4H3,(H,20,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.608 kcal/mol

Physical Properties
Molecular Weight: 404.375 g/mol	logS: -5.03162	SlogP: 2.8046	Reactive groups: 0

Topological Properties
Globularity: 0.0449884	Sterimol/B1: 2.38589	Sterimol/B2: 3.00023	Sterimol/B3: 5.08093
Sterimol/B4: 8.40407	Sterimol/L: 18.096

Surface and Volume Properties
Accessible surface: 680.506	Positive charged surface: 452.128	Negative charged surface: 228.378	Volume: 357.125
Hydrophobic surface: 499.861	Hydrophilic surface: 180.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.