MMsINC Database Search


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MMsINC code: MMs03357798

Type: Ionized
Formula: C₁₆H₁₈NO₃+

SMILES:

Oc1c(C[NH+](C)C)c(O)ccc1C(=O)c1ccccc1

InChI:

InChI=1/C16H17NO3/c1-17(2)10-13-14(18)9-8-12(16(13)20)15(19)11-6-4-3-5-7-11/h3-9,18,20H,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9677 kcal/mol

Physical Properties
Molecular Weight: 272.324 g/mol	logS: -2.58085	SlogP: 1.2397	Reactive groups: 0

Topological Properties
Globularity: 0.0603268	Sterimol/B1: 2.06674	Sterimol/B2: 3.25011	Sterimol/B3: 4.66696
Sterimol/B4: 5.11913	Sterimol/L: 16.2331

Surface and Volume Properties
Accessible surface: 508.916	Positive charged surface: 354.384	Negative charged surface: 154.532	Volume: 271.875
Hydrophobic surface: 377.565	Hydrophilic surface: 131.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03357797
PUBCHEM-ZINC05719560