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MMsINC code: MMs02841870

Type: Ionized
Formula: C₂₃H₃₂NO₃+

SMILES:

O(CC(O)C[NH2+]C(CC)(C)C)c1ccccc1C(=O)CCc1ccccc1

InChI:

InChI=1/C23H31NO3/c1-4-23(2,3)24-16-19(25)17-27-22-13-9-8-12-20(22)21(26)15-14-18-10-6-5-7-11-18/h5-13,19,24-25H,4,14-17H2,1-3H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5899 kcal/mol

Physical Properties
Molecular Weight: 370.513 g/mol	logS: -4.17487	SlogP: 2.99377	Reactive groups: 0

Topological Properties
Globularity: 0.0802057	Sterimol/B1: 3.74651	Sterimol/B2: 3.8621	Sterimol/B3: 3.90178
Sterimol/B4: 9.99071	Sterimol/L: 17.1617

Surface and Volume Properties
Accessible surface: 699.891	Positive charged surface: 465.183	Negative charged surface: 234.708	Volume: 398
Hydrophobic surface: 580.991	Hydrophilic surface: 118.9

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

MMs02841869
PUBCHEM-ZINC01999479