MMsINC Database Search


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MMsINC code: MMs02840931

Type: Ionized
Formula: C₁₀H₁₆NO₂+

SMILES:

Oc1ccc(cc1C)C(O)C([NH3+])C

InChI:

InChI=1/C10H15NO2/c1-6-5-8(3-4-9(6)12)10(13)7(2)11/h3-5,7,10,12-13H,11H2,1-2H3/p+1/t7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6721 kcal/mol

Physical Properties
Molecular Weight: 182.243 g/mol	logS: -0.9486	SlogP: 0.45992	Reactive groups: 0

Topological Properties
Globularity: 0.111566	Sterimol/B1: 2.45634	Sterimol/B2: 2.96655	Sterimol/B3: 3.70428
Sterimol/B4: 6.01617	Sterimol/L: 11.4708

Surface and Volume Properties
Accessible surface: 391.752	Positive charged surface: 278.776	Negative charged surface: 112.976	Volume: 190.875
Hydrophobic surface: 246.995	Hydrophilic surface: 144.757

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

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:

MMs02840930
PUBCHEM-ZINC01998515