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MMsINC code: MMs01412757

Type: Ionized
Formula: C₂₀H₂₆NO₄+

SMILES:

O(CC(O)C[NH2+]CCOc1ccc(cc1)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C20H25NO4/c1-15-3-7-19(8-4-15)24-12-11-21-13-18(23)14-25-20-9-5-17(6-10-20)16(2)22/h3-10,18,21,23H,11-14H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4091 kcal/mol

Physical Properties
Molecular Weight: 344.431 g/mol	logS: -3.60618	SlogP: 1.57972	Reactive groups: 0

Topological Properties
Globularity: 0.0200362	Sterimol/B1: 2.52526	Sterimol/B2: 3.03821	Sterimol/B3: 3.60607
Sterimol/B4: 6.56274	Sterimol/L: 23.3006

Surface and Volume Properties
Accessible surface: 677.571	Positive charged surface: 462.512	Negative charged surface: 215.059	Volume: 354.375
Hydrophobic surface: 570.579	Hydrophilic surface: 106.992

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01412756
ENAMINE-ZINC03389435