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MMsINC code: MMs03697424

Type: Ionized
Formula: C₂₄H₂₈NO₄+

SMILES:

O(C(=O)C)c1cc2c3cc(ccc3ccc2cc1)C(OC(=O)C)C[NH+](CC)CC

InChI:

InChI=1/C24H27NO4/c1-5-25(6-2)15-24(29-17(4)27)20-10-9-18-7-8-19-11-12-21(28-16(3)26)14-23(19)22(18)13-20/h7-14,24H,5-6,15H2,1-4H3/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1185 kcal/mol

Physical Properties
Molecular Weight: 394.491 g/mol	logS: -6.41117	SlogP: 3.5427	Reactive groups: 0

Topological Properties
Globularity: 0.118171	Sterimol/B1: 3.32813	Sterimol/B2: 5.302	Sterimol/B3: 6.73043
Sterimol/B4: 7.31014	Sterimol/L: 16.6732

Surface and Volume Properties
Accessible surface: 712.775	Positive charged surface: 429.006	Negative charged surface: 260.024	Volume: 404.5
Hydrophobic surface: 583.465	Hydrophilic surface: 129.31

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs03697423
PUBCHEM-ZINC06382424