MMsINC Database Search


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MMsINC code: MMs02176199

Type: Ionized
Formula: C₁₂H₁₈NO₂+

SMILES:

O(C)c1cc2c(cc1O)CC[NH+](C)C2C

InChI:

InChI=1/C12H17NO2/c1-8-10-7-12(15-3)11(14)6-9(10)4-5-13(8)2/h6-8,14H,4-5H2,1-3H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5959 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -1.43145	SlogP: 0.62807	Reactive groups: 0

Topological Properties
Globularity: 0.0812396	Sterimol/B1: 2.16625	Sterimol/B2: 2.48161	Sterimol/B3: 4.11211
Sterimol/B4: 6.74069	Sterimol/L: 12.6452

Surface and Volume Properties
Accessible surface: 422.603	Positive charged surface: 343.256	Negative charged surface: 79.3462	Volume: 216.5
Hydrophobic surface: 322.349	Hydrophilic surface: 100.254

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02176198
MDPI-ZINC02005067