MMsINC Database Search


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

MMsINC code: MMs02854162

Type: Ionized
Formula: C₁₃H₁₈NO₃+

SMILES:

Oc1cc(ccc1O)C(=O)C[NH2+]C1CCCC1

InChI:

InChI=1/C13H17NO3/c15-11-6-5-9(7-12(11)16)13(17)8-14-10-3-1-2-4-10/h5-7,10,14-16H,1-4,8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3375 kcal/mol

Physical Properties
Molecular Weight: 236.291 g/mol	logS: -1.66436	SlogP: 0.7865	Reactive groups: 0

Topological Properties
Globularity: 0.0286199	Sterimol/B1: 2.59676	Sterimol/B2: 3.04885	Sterimol/B3: 3.40124
Sterimol/B4: 4.90238	Sterimol/L: 15.3985

Surface and Volume Properties
Accessible surface: 472.87	Positive charged surface: 326.376	Negative charged surface: 146.494	Volume: 234.25
Hydrophobic surface: 330.66	Hydrophilic surface: 142.21

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

MMs02854161
PUBCHEM-ZINC02018528