MMsINC Database Search


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

MMsINC code: MMs01289181

Type: Neutral
Formula: C₁₅H₁₈NO₃-

SMILES:

O=C(N(C)C1CCCCC1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H19NO3/c1-16(11-7-3-2-4-8-11)14(17)12-9-5-6-10-13(12)15(18)19/h5-6,9-11H,2-4,7-8H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5857 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -3.12601	SlogP: 1.4548	Reactive groups: 0

Topological Properties
Globularity: 0.0861845	Sterimol/B1: 2.06299	Sterimol/B2: 4.39391	Sterimol/B3: 4.68587
Sterimol/B4: 5.35566	Sterimol/L: 14.4427

Surface and Volume Properties
Accessible surface: 476.849	Positive charged surface: 304.235	Negative charged surface: 172.614	Volume: 258.125
Hydrophobic surface: 381.272	Hydrophilic surface: 95.577

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules

MMs01289182
ENAMINE-ZINC03042613