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MMsINC code: MMs02052095

Type: Ionized
Formula: C₂₃H₂₆NO₄+

SMILES:

O\1c2c(ccc(O)c2C[NH+]2CCC(CC2)C)C(=O)/C/1=C\c1ccc(OC)cc1

InChI:

InChI=1/C23H25NO4/c1-15-9-11-24(12-10-15)14-19-20(25)8-7-18-22(26)21(28-23(18)19)13-16-3-5-17(27-2)6-4-16/h3-8,13,15,25H,9-12,14H2,1-2H3/p+1/b21-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2204 kcal/mol

Physical Properties
Molecular Weight: 380.464 g/mol	logS: -5.35335	SlogP: 3.0982	Reactive groups: 1

Topological Properties
Globularity: 0.065704	Sterimol/B1: 3.11295	Sterimol/B2: 3.83808	Sterimol/B3: 4.64866
Sterimol/B4: 9.62791	Sterimol/L: 16.214

Surface and Volume Properties
Accessible surface: 676.176	Positive charged surface: 492.707	Negative charged surface: 183.469	Volume: 376.125
Hydrophobic surface: 556.056	Hydrophilic surface: 120.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02052094
IFLAB-ZINC04464939