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MMsINC code: MMs02302014

Type: Ionized
Formula: C₂₀H₂₆NO₄+

SMILES:

O(C)c1ccc(cc1)C([NH+](CCO)CC)C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H25NO4/c1-4-21(13-14-22)19(15-5-9-17(24-2)10-6-15)20(23)16-7-11-18(25-3)12-8-16/h5-12,19,22H,4,13-14H2,1-3H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1568 kcal/mol

Physical Properties
Molecular Weight: 344.431 g/mol	logS: -3.55662	SlogP: 1.6204	Reactive groups: 0

Topological Properties
Globularity: 0.231699	Sterimol/B1: 1.97469	Sterimol/B2: 5.59409	Sterimol/B3: 6.44556
Sterimol/B4: 8.31325	Sterimol/L: 14.6936

Surface and Volume Properties
Accessible surface: 617.85	Positive charged surface: 477.619	Negative charged surface: 140.231	Volume: 353.375
Hydrophobic surface: 520.236	Hydrophilic surface: 97.614

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

search links for this molecule:

Parent related molecule:

MMs02302013
NCID-ZINC01665866