MMsINC Database Search


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MMsINC code: MMs01600432

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(C)c1ccccc1CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C18H18N2O6/c1-19(11-14-6-3-4-9-16(14)25-2)17(21)12-26-18(22)13-7-5-8-15(10-13)20(23)24/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.94 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -4.4417	SlogP: 2.6852	Reactive groups: 0

Topological Properties
Globularity: 0.0525536	Sterimol/B1: 2.27434	Sterimol/B2: 3.60268	Sterimol/B3: 3.81933
Sterimol/B4: 8.03231	Sterimol/L: 18.3886

Surface and Volume Properties
Accessible surface: 605.118	Positive charged surface: 363.84	Negative charged surface: 241.279	Volume: 325.625
Hydrophobic surface: 460.031	Hydrophilic surface: 145.087

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.