MMsINC Database Search


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MMsINC code: MMs00338385

Type: Ionized
Formula: C₁₅H₂₂NO₃+

SMILES:

O(C)c1cc(ccc1)C(OCC[NH+]1CCCCC1)=O

InChI:

InChI=1/C15H21NO3/c1-18-14-7-5-6-13(12-14)15(17)19-11-10-16-8-3-2-4-9-16/h5-7,12H,2-4,8-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1816 kcal/mol

Physical Properties
Molecular Weight: 264.345 g/mol	logS: -2.44464	SlogP: 0.9208	Reactive groups: 0

Topological Properties
Globularity: 0.136418	Sterimol/B1: 3.1808	Sterimol/B2: 3.64049	Sterimol/B3: 5.20498
Sterimol/B4: 6.24488	Sterimol/L: 14.442

Surface and Volume Properties
Accessible surface: 525.118	Positive charged surface: 410.806	Negative charged surface: 114.312	Volume: 272.625
Hydrophobic surface: 465.726	Hydrophilic surface: 59.392

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00338384
ASINEX-ZINC04454485