MMsINC Database Search


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MMsINC code: MMs01235624

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(C(=O)c1c(-c2cc([N+](=O)[O-])ccc2)c(C(OCC)=O)c(nc1C)C)CC

InChI:

InChI=1/C19H20N2O6/c1-5-26-18(22)15-11(3)20-12(4)16(19(23)27-6-2)17(15)13-8-7-9-14(10-13)21(24)25/h7-10H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7339 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -5.38801	SlogP: 3.62704	Reactive groups: 0

Topological Properties
Globularity: 0.148614	Sterimol/B1: 4.03549	Sterimol/B2: 4.88132	Sterimol/B3: 6.12777
Sterimol/B4: 6.88331	Sterimol/L: 15.5763

Surface and Volume Properties
Accessible surface: 628.558	Positive charged surface: 370.605	Negative charged surface: 257.03	Volume: 340.375
Hydrophobic surface: 446.883	Hydrophilic surface: 181.675

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.