MMsINC Database Search


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

MMsINC code: MMs02288583

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O(C(=O)c1c(cccc1[N+](=O)[O-])C(O)=O)C(C(C)c1ccccc1)CC

InChI:

InChI=1/C19H19NO6/c1-3-16(12(2)13-8-5-4-6-9-13)26-19(23)17-14(18(21)22)10-7-11-15(17)20(24)25/h4-12,16H,3H2,1-2H3,(H,21,22)/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3821 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -5.08636	SlogP: 4.0321	Reactive groups: 0

Topological Properties
Globularity: 0.0826156	Sterimol/B1: 2.63158	Sterimol/B2: 2.66465	Sterimol/B3: 4.85297
Sterimol/B4: 8.25948	Sterimol/L: 16.3898

Surface and Volume Properties
Accessible surface: 557.677	Positive charged surface: 311.033	Negative charged surface: 246.644	Volume: 325.75
Hydrophobic surface: 390.098	Hydrophilic surface: 167.579

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02288584
NCID-ZINC01648430