MMsINC Database Search


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MMsINC code: MMs02332112

Type: Ionized
Formula: C₁₁H₁₈NO₂+

SMILES:

Oc1ccc(cc1)C[NH2+]C(CO)(C)C

InChI:

InChI=1/C11H17NO2/c1-11(2,8-13)12-7-9-3-5-10(14)6-4-9/h3-6,12-14H,7-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0878 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -1.19092	SlogP: 0.4929	Reactive groups: 0

Topological Properties
Globularity: 0.120295	Sterimol/B1: 2.37813	Sterimol/B2: 2.52679	Sterimol/B3: 4.2722
Sterimol/B4: 5.04335	Sterimol/L: 13.4289

Surface and Volume Properties
Accessible surface: 428.45	Positive charged surface: 296.179	Negative charged surface: 132.272	Volume: 209.875
Hydrophobic surface: 285.626	Hydrophilic surface: 142.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02332111
NCID-ZINC01702940