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PUBCHEM-ZINC06223555

MMsINC code: MMs03618617

Type: Ionized
Formula: C₂₄H₂₆NO₃+

SMILES:

O(CC)c1cc(ccc1)C([NH+]1CCCC1C(O)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H25NO3/c1-2-28-19-11-5-10-18(16-19)23(25-15-7-14-22(25)24(26)27)21-13-6-9-17-8-3-4-12-20(17)21/h3-6,8-13,16,22-23H,2,7,14-15H2,1H3,(H,26,27)/p+1/t22-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1895 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 376.476 g/mol	logS: -5.80353	SlogP: 3.5553	Reactive groups: 0

Topological Properties
Globularity: 0.22782	Sterimol/B1: 3.49493	Sterimol/B2: 5.8079	Sterimol/B3: 5.96565
Sterimol/B4: 6.99869	Sterimol/L: 16.2635

Surface and Volume Properties
Accessible surface: 648.93	Positive charged surface: 418.7	Negative charged surface: 221.844	Volume: 379.875
Hydrophobic surface: 540.645	Hydrophilic surface: 108.285

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

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Parent related molecule:

MMs03618616
PUBCHEM-ZINC06223555