MMsINC Database Search


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MMsINC code: MMs01618397

Type: Neutral
Formula: C₁₈H₁₉N₃O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)N(CC(=O)Nc1cc(OC)ccc1)C

InChI:

InChI=1/C18H19N3O6/c1-20(11-17(22)19-13-5-4-6-14(10-13)26-2)18(23)12-7-8-16(27-3)15(9-12)21(24)25/h4-10H,11H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.216 kcal/mol

Physical Properties
Molecular Weight: 373.365 g/mol	logS: -4.31244	SlogP: 2.3227	Reactive groups: 0

Topological Properties
Globularity: 0.0360216	Sterimol/B1: 2.3918	Sterimol/B2: 2.86881	Sterimol/B3: 4.59476
Sterimol/B4: 7.60416	Sterimol/L: 20.6788

Surface and Volume Properties
Accessible surface: 626.488	Positive charged surface: 409.792	Negative charged surface: 216.696	Volume: 334
Hydrophobic surface: 464.324	Hydrophilic surface: 162.164

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.