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MMsINC code: MMs01721457

Type: Ionized
Formula: C₂₀H₂₆NO₅+

SMILES:

O(CC(O)C[NH2+]Cc1cc(C(OC)=O)c(OC)cc1)c1ccccc1C

InChI:

InChI=1/C20H25NO5/c1-14-6-4-5-7-18(14)26-13-16(22)12-21-11-15-8-9-19(24-2)17(10-15)20(23)25-3/h4-10,16,21-22H,11-13H2,1-3H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3667 kcal/mol

Physical Properties
Molecular Weight: 360.43 g/mol	logS: -3.33575	SlogP: 1.55992	Reactive groups: 0

Topological Properties
Globularity: 0.0647786	Sterimol/B1: 2.12246	Sterimol/B2: 3.96137	Sterimol/B3: 5.98677
Sterimol/B4: 6.19301	Sterimol/L: 20.2207

Surface and Volume Properties
Accessible surface: 684.37	Positive charged surface: 506.9	Negative charged surface: 177.469	Volume: 360.125
Hydrophobic surface: 587.898	Hydrophilic surface: 96.472

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:

MMs01721456
ENAMINE-ZINC07059012