MMsINC Database Search


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MMsINC code: MMs01586659

Type: Neutral
Formula: C₁₈H₂₀N₂O₆

SMILES:

O(C(C(=O)c1[nH]c(C)c(C(OCC)=O)c1C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H20N2O6/c1-5-25-18(22)15-10(2)16(19-11(15)3)17(21)12(4)26-14-8-6-13(7-9-14)20(23)24/h6-9,12,19H,5H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.09 kcal/mol

Physical Properties
Molecular Weight: 360.366 g/mol	logS: -4.43089	SlogP: 3.36664	Reactive groups: 0

Topological Properties
Globularity: 0.0805364	Sterimol/B1: 2.04003	Sterimol/B2: 4.57978	Sterimol/B3: 4.77589
Sterimol/B4: 6.52052	Sterimol/L: 19.7221

Surface and Volume Properties
Accessible surface: 638.07	Positive charged surface: 339.767	Negative charged surface: 298.303	Volume: 330
Hydrophobic surface: 430.694	Hydrophilic surface: 207.376

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.