MMsINC Database Search


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MMsINC code: MMs01560705

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(C)c1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C(CC)c1ccccc1

InChI:

InChI=1/C19H20N2O6/c1-3-15(13-7-5-4-6-8-13)19(23)27-12-18(22)20-16-10-9-14(21(24)25)11-17(16)26-2/h4-11,15H,3,12H2,1-2H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.718 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -5.38211	SlogP: 3.2789	Reactive groups: 0

Topological Properties
Globularity: 0.0331181	Sterimol/B1: 2.42018	Sterimol/B2: 3.64111	Sterimol/B3: 3.85158
Sterimol/B4: 8.28491	Sterimol/L: 19.8526

Surface and Volume Properties
Accessible surface: 642.332	Positive charged surface: 386.917	Negative charged surface: 255.414	Volume: 338.75
Hydrophobic surface: 473.345	Hydrophilic surface: 168.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.