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MMsINC code: MMs03028653

Type: Ionized
Formula: C₂₃H₃₂NO₃+

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC([NH+](CC)CC)CCC

InChI:

InChI=1/C23H31NO3/c1-4-13-21(24(5-2)6-3)18-27-22(25)23(26,19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17,21,26H,4-6,13,18H2,1-3H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5374 kcal/mol

Physical Properties
Molecular Weight: 370.513 g/mol	logS: -4.90409	SlogP: 2.8706	Reactive groups: 0

Topological Properties
Globularity: 0.153699	Sterimol/B1: 2.87048	Sterimol/B2: 3.23669	Sterimol/B3: 6.07829
Sterimol/B4: 7.61343	Sterimol/L: 17.3737

Surface and Volume Properties
Accessible surface: 643.658	Positive charged surface: 430.676	Negative charged surface: 212.982	Volume: 400.875
Hydrophobic surface: 526.635	Hydrophilic surface: 117.023

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03028652
PUBCHEM-ZINC03633995