MMsINC Database Search


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MMsINC code: MMs01549142

Type: Neutral
Formula: C₁₉H₂₆N₂O₇

SMILES:

O(C)c1cc(C(OC(C(=O)N2C(CCCC2C)C)C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C19H26N2O7/c1-11-7-6-8-12(2)20(11)18(22)13(3)28-19(23)14-9-16(26-4)17(27-5)10-15(14)21(24)25/h9-13H,6-8H2,1-5H3/t11-,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.594 kcal/mol

Physical Properties
Molecular Weight: 394.424 g/mol	logS: -4.45996	SlogP: 2.9468	Reactive groups: 0

Topological Properties
Globularity: 0.0993434	Sterimol/B1: 2.32408	Sterimol/B2: 5.42932	Sterimol/B3: 5.73708
Sterimol/B4: 6.6787	Sterimol/L: 17.7436

Surface and Volume Properties
Accessible surface: 644.716	Positive charged surface: 441.569	Negative charged surface: 203.146	Volume: 361.125
Hydrophobic surface: 469.612	Hydrophilic surface: 175.104

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.