MMsINC Database Search


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MMsINC code: MMs03441204

Type: Ionized
Formula: C₁₆H₂₀NO₃+

SMILES:

O(C)c1ccccc1C[NH2+]CC(O)c1cc(O)ccc1

InChI:

InChI=1/C16H19NO3/c1-20-16-8-3-2-5-13(16)10-17-11-15(19)12-6-4-7-14(18)9-12/h2-9,15,17-19H,10-11H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4033 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -2.35478	SlogP: 1.5597	Reactive groups: 0

Topological Properties
Globularity: 0.0384914	Sterimol/B1: 2.12053	Sterimol/B2: 3.30444	Sterimol/B3: 3.81831
Sterimol/B4: 7.19303	Sterimol/L: 16.7016

Surface and Volume Properties
Accessible surface: 542.687	Positive charged surface: 375.017	Negative charged surface: 167.67	Volume: 278
Hydrophobic surface: 439.007	Hydrophilic surface: 103.68

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

MMs03441203
PUBCHEM-ZINC05911583