MMsINC Database Search


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

MMsINC code: MMs02874764

Type: Ionized
Formula: C₁₇H₁₈NO₃-

SMILES:

O(CNc1ccccc1-c1cc(ccc1)CCC(=O)[O-])C

InChI:

InChI=1/C17H19NO3/c1-21-12-18-16-8-3-2-7-15(16)14-6-4-5-13(11-14)9-10-17(19)20/h2-8,11,18H,9-10,12H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7783 kcal/mol

Physical Properties
Molecular Weight: 284.335 g/mol	logS: -3.6291	SlogP: 2.05187	Reactive groups: 0

Topological Properties
Globularity: 0.153047	Sterimol/B1: 2.39064	Sterimol/B2: 2.44194	Sterimol/B3: 6.40244
Sterimol/B4: 8.57013	Sterimol/L: 14.2927

Surface and Volume Properties
Accessible surface: 549.58	Positive charged surface: 348.053	Negative charged surface: 198.846	Volume: 288.5
Hydrophobic surface: 426.054	Hydrophilic surface: 123.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02874763
PUBCHEM-ZINC02135335