MMsINC Database Search


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

MMsINC code: MMs02684089

Type: Ionized
Formula: C₁₆H₁₈NO₃-

SMILES:

O=C(Nc1cc(ccc1)CC)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C16H19NO3/c1-2-11-6-5-7-12(10-11)17-15(18)13-8-3-4-9-14(13)16(19)20/h3-7,10,13-14H,2,8-9H2,1H3,(H,17,18)(H,19,20)/p-1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7382 kcal/mol

Physical Properties
Molecular Weight: 272.324 g/mol	logS: -2.76386	SlogP: 1.51977	Reactive groups: 0

Topological Properties
Globularity: 0.0871183	Sterimol/B1: 3.22961	Sterimol/B2: 3.77036	Sterimol/B3: 4.25856
Sterimol/B4: 6.44563	Sterimol/L: 13.9639

Surface and Volume Properties
Accessible surface: 509.25	Positive charged surface: 310.242	Negative charged surface: 199.009	Volume: 269
Hydrophobic surface: 371.785	Hydrophilic surface: 137.465

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:

MMs02684088
PUBCHEM-ZINC00442405