MMsINC Database Search


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MMsINC code: MMs01484171

Type: Neutral
Formula: C₁₆H₂₂N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)NC(C(C)C)C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C16H22N2O7/c1-9(2)10(3)17-15(19)8-25-16(20)11-6-13(23-4)14(24-5)7-12(11)18(21)22/h6-7,9-10H,8H2,1-5H3,(H,17,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.562 kcal/mol

Physical Properties
Molecular Weight: 354.359 g/mol	logS: -3.88813	SlogP: 1.9295	Reactive groups: 0

Topological Properties
Globularity: 0.0425896	Sterimol/B1: 3.01901	Sterimol/B2: 4.44643	Sterimol/B3: 4.58755
Sterimol/B4: 6.95586	Sterimol/L: 19.0283

Surface and Volume Properties
Accessible surface: 631.479	Positive charged surface: 426.257	Negative charged surface: 205.222	Volume: 323.875
Hydrophobic surface: 421.95	Hydrophilic surface: 209.529

Pharmacophoric Properties
Hydrogen bond donors: 1	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.