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MMsINC code: MMs02309110

Type: Ionized
Formula: C₁₈H₂₄NO₄+

SMILES:

O(C)c1ccc(cc1)CC([NH2+]CC(O)c1cc(O)c(O)cc1)C

InChI:

InChI=1/C18H23NO4/c1-12(9-13-3-6-15(23-2)7-4-13)19-11-18(22)14-5-8-16(20)17(21)10-14/h3-8,10,12,18-22H,9,11H2,1-2H3/p+1/t12-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4445 kcal/mol

Physical Properties
Molecular Weight: 318.393 g/mol	logS: -2.38151	SlogP: 1.42987	Reactive groups: 0

Topological Properties
Globularity: 0.106934	Sterimol/B1: 2.09999	Sterimol/B2: 2.57328	Sterimol/B3: 5.048
Sterimol/B4: 10.1878	Sterimol/L: 15.2498

Surface and Volume Properties
Accessible surface: 590.458	Positive charged surface: 424.364	Negative charged surface: 166.095	Volume: 320.75
Hydrophobic surface: 436.842	Hydrophilic surface: 153.616

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02309109
NCID-ZINC01673166