MMsINC Database Search


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MMsINC code: MMs03318757

Type: Neutral
Formula: C₁₉H₁₈N₂O₆

SMILES:

O1CC(N(c2c1cccc2)C(=O)c1cc([N+](=O)[O-])ccc1)CC(OCC)=O

InChI:

InChI=1/C19H18N2O6/c1-2-26-18(22)11-15-12-27-17-9-4-3-8-16(17)20(15)19(23)13-6-5-7-14(10-13)21(24)25/h3-10,15H,2,11-12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.377 kcal/mol

Physical Properties
Molecular Weight: 370.361 g/mol	logS: -4.85563	SlogP: 2.9558	Reactive groups: 1

Topological Properties
Globularity: 0.21069	Sterimol/B1: 2.33938	Sterimol/B2: 2.96312	Sterimol/B3: 5.93097
Sterimol/B4: 8.615	Sterimol/L: 14.8064

Surface and Volume Properties
Accessible surface: 559.745	Positive charged surface: 306.492	Negative charged surface: 253.253	Volume: 324.75
Hydrophobic surface: 401.111	Hydrophilic surface: 158.634

Pharmacophoric Properties
Hydrogen bond donors: 0	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.