MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01475168

Type: Neutral
Formula: C₁₅H₂₀N₂O₇

SMILES:

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

InChI:

InChI=1/C15H20N2O7/c1-5-9(2)16-14(18)8-24-15(19)10-6-12(22-3)13(23-4)7-11(10)17(20)21/h6-7,9H,5,8H2,1-4H3,(H,16,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9385 kcal/mol

Physical Properties
Molecular Weight: 340.332 g/mol	logS: -3.68636	SlogP: 1.6835	Reactive groups: 0

Topological Properties
Globularity: 0.0547079	Sterimol/B1: 2.74293	Sterimol/B2: 4.78417	Sterimol/B3: 5.1496
Sterimol/B4: 6.71694	Sterimol/L: 17.9164

Surface and Volume Properties
Accessible surface: 607.344	Positive charged surface: 414.684	Negative charged surface: 192.66	Volume: 306.125
Hydrophobic surface: 409.779	Hydrophilic surface: 197.565

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.