MMsINC Database Search


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MMsINC code: MMs02821820

Type: Ionized
Formula: C₁₁H₁₆NO₂+

SMILES:

OC1c2c(ccc(O)c2)C([NH2+]C1)(C)C

InChI:

InChI=1/C11H15NO2/c1-11(2)9-4-3-7(13)5-8(9)10(14)6-12-11/h3-5,10,12-14H,6H2,1-2H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3882 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -1.31332	SlogP: 0.6447	Reactive groups: 0

Topological Properties
Globularity: 0.176398	Sterimol/B1: 2.26703	Sterimol/B2: 3.0935	Sterimol/B3: 4.92448
Sterimol/B4: 6.38355	Sterimol/L: 10.5083

Surface and Volume Properties
Accessible surface: 388.642	Positive charged surface: 276.044	Negative charged surface: 112.598	Volume: 197.375
Hydrophobic surface: 233.882	Hydrophilic surface: 154.76

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

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:

MMs02821819
PUBCHEM-ZINC01841631