MMsINC Database Search


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

MMsINC code: MMs00311196

Type: Ionized
Formula: C₁₆H₁₈NO₃-

SMILES:

O=C(Nc1ccccc1)C1CC(=CC(C)C1C(=O)[O-])C

InChI:

InChI=1/C16H19NO3/c1-10-8-11(2)14(16(19)20)13(9-10)15(18)17-12-6-4-3-5-7-12/h3-8,11,13-14H,9H2,1-2H3,(H,17,18)(H,19,20)/p-1/t11-,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9634 kcal/mol

Physical Properties
Molecular Weight: 272.324 g/mol	logS: -2.62034	SlogP: 1.5935	Reactive groups: 0

Topological Properties
Globularity: 0.0449953	Sterimol/B1: 2.3784	Sterimol/B2: 2.49735	Sterimol/B3: 4.37292
Sterimol/B4: 6.68511	Sterimol/L: 15.1601

Surface and Volume Properties
Accessible surface: 501.827	Positive charged surface: 294.487	Negative charged surface: 207.34	Volume: 267.875
Hydrophobic surface: 390.092	Hydrophilic surface: 111.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00311195
ASINEX-ZINC04151630