MMsINC Database Search


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MMsINC code: MMs03029305

Type: Ionized
Formula: C₂₀H₂₄NO₃+

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC[NH+](C1)CC

InChI:

InChI=1/C20H23NO3/c1-2-21-14-13-18(15-21)24-19(22)20(23,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18,23H,2,13-15H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7499 kcal/mol

Physical Properties
Molecular Weight: 326.416 g/mol	logS: -3.88329	SlogP: 1.4543	Reactive groups: 0

Topological Properties
Globularity: 0.0973065	Sterimol/B1: 3.6497	Sterimol/B2: 4.05699	Sterimol/B3: 4.21833
Sterimol/B4: 6.63861	Sterimol/L: 16.8956

Surface and Volume Properties
Accessible surface: 605.232	Positive charged surface: 410.925	Negative charged surface: 194.308	Volume: 335.75
Hydrophobic surface: 516.137	Hydrophilic surface: 89.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03029304
PUBCHEM-ZINC03635100