MMsINC Database Search


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

MMsINC code: MMs00087602

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

Oc1ccc(cc1)CCc1[nH+]c(ccc1[O-])C

InChI:

InChI=1/C14H15NO2/c1-10-2-9-14(17)13(15-10)8-5-11-3-6-12(16)7-4-11/h2-4,6-7,9,16-17H,5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0875 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -1.96961	SlogP: 2.44366	Reactive groups: 0

Topological Properties
Globularity: 0.0252921	Sterimol/B1: 2.34469	Sterimol/B2: 2.77915	Sterimol/B3: 2.81752
Sterimol/B4: 6.63562	Sterimol/L: 14.8781

Surface and Volume Properties
Accessible surface: 468.853	Positive charged surface: 273.566	Negative charged surface: 195.287	Volume: 229.625
Hydrophobic surface: 366.737	Hydrophilic surface: 102.116

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

Ions/Tautomers related molecules: no related molecules available.