MMsINC Database Search


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

MMsINC code: MMs02355470

Type: Ionized
Formula: C₁₅H₁₈NO₃-

SMILES:

O=C(NC1CCCCC1CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H19NO3/c17-14(18)10-12-8-4-5-9-13(12)16-15(19)11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,19)(H,17,18)/p-1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9251 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -3.01492	SlogP: 1.1152	Reactive groups: 0

Topological Properties
Globularity: 0.0486558	Sterimol/B1: 2.76754	Sterimol/B2: 3.3959	Sterimol/B3: 4.37576
Sterimol/B4: 5.82464	Sterimol/L: 14.3564

Surface and Volume Properties
Accessible surface: 476.837	Positive charged surface: 294.294	Negative charged surface: 182.543	Volume: 256.875
Hydrophobic surface: 375.338	Hydrophilic surface: 101.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02355469
NCID-ZINC01732845