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MMsINC code: MMs02235703

Type: Ionized
Formula: C₁₈H₂₄NO₄+

SMILES:

O(C)c1cc(ccc1)CC([NH2+]CC(O)c1cc(O)c(O)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8681 kcal/mol

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

Topological Properties
Globularity: 0.127994	Sterimol/B1: 2.19708	Sterimol/B2: 2.28787	Sterimol/B3: 5.75344
Sterimol/B4: 9.82068	Sterimol/L: 14.4113

Surface and Volume Properties
Accessible surface: 589.176	Positive charged surface: 421.406	Negative charged surface: 167.771	Volume: 321.625
Hydrophobic surface: 435.727	Hydrophilic surface: 153.449

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:

MMs02235702
NCID-ZINC01577494