MMsINC Database Search


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

MMsINC code: MMs02576700

Type: Neutral
Formula: C₁₉H₁₈N₂O₆

SMILES:

O(C)c1ccc(NC(=O)C(OC(=O)\C=C\c2cc([N+](=O)[O-])ccc2)C)cc1

InChI:

InChI=1/C19H18N2O6/c1-13(19(23)20-15-7-9-17(26-2)10-8-15)27-18(22)11-6-14-4-3-5-16(12-14)21(24)25/h3-13H,1-2H3,(H,20,23)/b11-6+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.322 kcal/mol

Physical Properties
Molecular Weight: 370.361 g/mol	logS: -5.43668	SlogP: 3.187	Reactive groups: 0

Topological Properties
Globularity: 0.0346745	Sterimol/B1: 2.11956	Sterimol/B2: 2.46856	Sterimol/B3: 5.2156
Sterimol/B4: 7.0767	Sterimol/L: 22.5883

Surface and Volume Properties
Accessible surface: 658.537	Positive charged surface: 349.545	Negative charged surface: 308.992	Volume: 336.5
Hydrophobic surface: 472.195	Hydrophilic surface: 186.342

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.