MMsINC Database Search


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

MMsINC code: MMs01490109

Type: Neutral
Formula: C₁₉H₁₈N₂O₇

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C(OC(=O)c1cc([N+](=O)[O-])c(cc1)C)C

InChI:

InChI=1/C19H18N2O7/c1-11-3-5-14(8-15(11)21(24)25)19(23)28-12(2)18(22)20-9-13-4-6-16-17(7-13)27-10-26-16/h3-8,12H,9-10H2,1-2H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3492 kcal/mol

Physical Properties
Molecular Weight: 386.36 g/mol	logS: -4.94009	SlogP: 2.76002	Reactive groups: 0

Topological Properties
Globularity: 0.0390805	Sterimol/B1: 2.87404	Sterimol/B2: 4.08824	Sterimol/B3: 4.21713
Sterimol/B4: 5.71482	Sterimol/L: 20.9762

Surface and Volume Properties
Accessible surface: 659.197	Positive charged surface: 371.04	Negative charged surface: 288.157	Volume: 340.5
Hydrophobic surface: 431.258	Hydrophilic surface: 227.939

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.