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MMsINC code: MMs02827243

Type: Ionized
Formula: C₂₀H₂₆NO₃+

SMILES:

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

InChI:

InChI=1/C20H25NO3/c1-3-21(4-2)18(19(22)16-11-7-5-8-12-16)15-24-20(23)17-13-9-6-10-14-17/h5-14,18-19,22H,3-4,15H2,1-2H3/p+1/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0931 kcal/mol

Physical Properties
Molecular Weight: 328.432 g/mol	logS: -3.85989	SlogP: 1.9658	Reactive groups: 0

Topological Properties
Globularity: 0.130536	Sterimol/B1: 2.40122	Sterimol/B2: 2.95898	Sterimol/B3: 5.15621
Sterimol/B4: 7.06839	Sterimol/L: 16.8125

Surface and Volume Properties
Accessible surface: 585.038	Positive charged surface: 374.286	Negative charged surface: 210.752	Volume: 349.625
Hydrophobic surface: 478.624	Hydrophilic surface: 106.414

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02827242
PUBCHEM-ZINC01853771