MMsINC Database Search


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MMsINC code: MMs02625664

Type: Ionized
Formula: C₁₁H₁₃N₂O₂+

SMILES:

Oc1c(cccc1CO)Cc1[nH+]c[nH]c1

InChI:

InChI=1/C11H12N2O2/c14-6-9-3-1-2-8(11(9)15)4-10-5-12-7-13-10/h1-3,5,7,14-15H,4,6H2,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2672 kcal/mol

Physical Properties
Molecular Weight: 205.237 g/mol	logS: -1.32963	SlogP: 0.88387	Reactive groups: 0

Topological Properties
Globularity: 0.120324	Sterimol/B1: 2.46658	Sterimol/B2: 2.70887	Sterimol/B3: 4.17486
Sterimol/B4: 6.09259	Sterimol/L: 12.5135

Surface and Volume Properties
Accessible surface: 411.876	Positive charged surface: 329.827	Negative charged surface: 82.0488	Volume: 201.125
Hydrophobic surface: 225.856	Hydrophilic surface: 186.02

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

MMs02625663
PUBCHEM-ZINC00003700