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MMsINC code: MMs02165171

Type: Ionized
Formula: C₂₁H₂₂NO₅-

SMILES:

O1CCN(CC1)c1ccccc1OC(=O)CC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H23NO5/c23-20(24)14-17(16-6-2-1-3-7-16)15-21(25)27-19-9-5-4-8-18(19)22-10-12-26-13-11-22/h1-9,17H,10-15H2,(H,23,24)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.144 kcal/mol

Physical Properties
Molecular Weight: 368.409 g/mol	logS: -3.67399	SlogP: 1.7425	Reactive groups: 0

Topological Properties
Globularity: 0.174947	Sterimol/B1: 2.58464	Sterimol/B2: 4.01907	Sterimol/B3: 5.55243
Sterimol/B4: 6.34965	Sterimol/L: 15.515

Surface and Volume Properties
Accessible surface: 589.474	Positive charged surface: 357.034	Negative charged surface: 232.44	Volume: 357.625
Hydrophobic surface: 457.694	Hydrophilic surface: 131.78

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs02165170
MAYBRIDGE-ZINC04307745