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MMsINC code: MMs03132626

Type: Neutral
Formula: C₁₈H₂₀N₂O₇

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)NCC(O)COc1ccc(OC)cc1

InChI:

InChI=1/C18H20N2O7/c1-25-14-4-6-15(7-5-14)27-11-13(21)10-19-18(22)12-3-8-17(26-2)16(9-12)20(23)24/h3-9,13,21H,10-11H2,1-2H3,(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.212 kcal/mol

Physical Properties
Molecular Weight: 376.365 g/mol	logS: -4.06418	SlogP: 1.7817	Reactive groups: 0

Topological Properties
Globularity: 0.00935638	Sterimol/B1: 2.35583	Sterimol/B2: 3.69665	Sterimol/B3: 4.1817
Sterimol/B4: 5.6266	Sterimol/L: 22.1572

Surface and Volume Properties
Accessible surface: 663.505	Positive charged surface: 422.182	Negative charged surface: 241.323	Volume: 338.25
Hydrophobic surface: 481.574	Hydrophilic surface: 181.931

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.