MMsINC Database Search


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

MMsINC code: MMs01189122

Type: Ionized
Formula: C₁₆H₁₈NO₄-

SMILES:

O(CC=C)c1c2cc(n(c2ccc1)CCOCC)C(=O)[O-]

InChI:

InChI=1/C16H19NO4/c1-3-9-21-15-7-5-6-13-12(15)11-14(16(18)19)17(13)8-10-20-4-2/h3,5-7,11H,1,4,8-10H2,2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0776 kcal/mol

Physical Properties
Molecular Weight: 288.323 g/mol	logS: -2.96802	SlogP: 1.8725	Reactive groups: 0

Topological Properties
Globularity: 0.0449755	Sterimol/B1: 2.93716	Sterimol/B2: 3.6779	Sterimol/B3: 4.08716
Sterimol/B4: 6.99745	Sterimol/L: 17.9118

Surface and Volume Properties
Accessible surface: 567.087	Positive charged surface: 345.619	Negative charged surface: 215.116	Volume: 283.75
Hydrophobic surface: 391.73	Hydrophilic surface: 175.357

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

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:

Parent related molecule:

MMs01189121
COMGENEX-ZINC06704844