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MMsINC code: MMs02221422

Type: Ionized
Formula: C₂₀H₂₈NO₃+

SMILES:

O(C(=O)C(O)(C1CCCC=C1)c1ccccc1)C1CC[NH+](CC1)C

InChI:

InChI=1/C20H27NO3/c1-21-14-12-18(13-15-21)24-19(22)20(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2,4-6,8-10,17-18,23H,3,7,11-15H2,1H3/p+1/t17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7219 kcal/mol

Physical Properties
Molecular Weight: 330.448 g/mol	logS: -3.31345	SlogP: 1.7623	Reactive groups: 0

Topological Properties
Globularity: 0.0840728	Sterimol/B1: 3.68498	Sterimol/B2: 3.74235	Sterimol/B3: 6.00628
Sterimol/B4: 6.31656	Sterimol/L: 15.1527

Surface and Volume Properties
Accessible surface: 601.627	Positive charged surface: 451.789	Negative charged surface: 149.838	Volume: 342.25
Hydrophobic surface: 497.525	Hydrophilic surface: 104.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02221421
NCID-ZINC01558446