MMsINC Database Search


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MMsINC code: MMs02005416

Type: Ionized
Formula: C₁₇H₂₀NO₄+

SMILES:

O(C)c1cc(ccc1OC)C1[NH2+]CCc2c1cc(O)c(O)c2

InChI:

InChI=1/C17H19NO4/c1-21-15-4-3-11(8-16(15)22-2)17-12-9-14(20)13(19)7-10(12)5-6-18-17/h3-4,7-9,17-20H,5-6H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9225 kcal/mol

Physical Properties
Molecular Weight: 302.35 g/mol	logS: -2.42962	SlogP: 1.41937	Reactive groups: 0

Topological Properties
Globularity: 0.205758	Sterimol/B1: 2.47284	Sterimol/B2: 3.03768	Sterimol/B3: 6.24259
Sterimol/B4: 6.9857	Sterimol/L: 14.1324

Surface and Volume Properties
Accessible surface: 547.317	Positive charged surface: 430.183	Negative charged surface: 117.134	Volume: 295.375
Hydrophobic surface: 408.37	Hydrophilic surface: 138.947

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02005415
IFLAB-ZINC03727929