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MMsINC code: MMs03067383

Type: Ionized
Formula: C₂₁H₂₂NO₄-

SMILES:

O(CC)c1ccc(cc1OC)-c1[nH]c2c(cccc2CC)c1CC(=O)[O-]

InChI:

InChI=1/C21H23NO4/c1-4-13-7-6-8-15-16(12-19(23)24)21(22-20(13)15)14-9-10-17(26-5-2)18(11-14)25-3/h6-11,22H,4-5,12H2,1-3H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9642 kcal/mol

Physical Properties
Molecular Weight: 352.41 g/mol	logS: -5.46494	SlogP: 3.09694	Reactive groups: 0

Topological Properties
Globularity: 0.0839259	Sterimol/B1: 2.53375	Sterimol/B2: 2.62416	Sterimol/B3: 5.10296
Sterimol/B4: 8.63799	Sterimol/L: 16.9797

Surface and Volume Properties
Accessible surface: 616.978	Positive charged surface: 402.118	Negative charged surface: 209.866	Volume: 347.375
Hydrophobic surface: 487.749	Hydrophilic surface: 129.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03067382
PUBCHEM-ZINC03742465