MMsINC Database Search


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MMsINC code: MMs01362121

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(C)c1ccc(cc1)CCNC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H20N2O6/c1-26-16-8-6-14(7-9-16)10-11-20-18(22)13-27-19(23)12-15-4-2-3-5-17(15)21(24)25/h2-9H,10-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.684 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -4.67063	SlogP: 2.04794	Reactive groups: 1

Topological Properties
Globularity: 0.0236804	Sterimol/B1: 2.70836	Sterimol/B2: 3.13519	Sterimol/B3: 4.37298
Sterimol/B4: 5.8284	Sterimol/L: 22.8242

Surface and Volume Properties
Accessible surface: 665.589	Positive charged surface: 403.026	Negative charged surface: 262.563	Volume: 343.125
Hydrophobic surface: 509.2	Hydrophilic surface: 156.389

Pharmacophoric Properties
Hydrogen bond donors: 1	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.