MMsINC Database Search


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MMsINC code: MMs02416823

Type: Ionized
Formula: C₁₆H₁₈NO₂+

SMILES:

o1c2c(cc(cc2)C(O)C[NH+](C)C)c2c1cccc2

InChI:

InChI=1/C16H17NO2/c1-17(2)10-14(18)11-7-8-16-13(9-11)12-5-3-4-6-15(12)19-16/h3-9,14,18H,10H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3232 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -4.32141	SlogP: 1.8594	Reactive groups: 0

Topological Properties
Globularity: 0.0445351	Sterimol/B1: 2.47332	Sterimol/B2: 4.50331	Sterimol/B3: 4.69287
Sterimol/B4: 4.77737	Sterimol/L: 16.1657

Surface and Volume Properties
Accessible surface: 511.261	Positive charged surface: 353.968	Negative charged surface: 144.514	Volume: 263.875
Hydrophobic surface: 412.077	Hydrophilic surface: 99.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02416822
NCID-ZINC04933913