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MMsINC code: MMs01825675

Type: Ionized
Formula: C₂₁H₂₁NO₄-2

SMILES:

O=C([O-])Cc1cc2c3cc(ccc3n(c2cc1)CCCCC)CC(=O)[O-]

InChI:

InChI=1/C21H23NO4/c1-2-3-4-9-22-18-7-5-14(12-20(23)24)10-16(18)17-11-15(13-21(25)26)6-8-19(17)22/h5-8,10-11H,2-4,9,12-13H2,1H3,(H,23,24)(H,25,26)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8693 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.55753	SlogP: 1.83584	Reactive groups: 0

Topological Properties
Globularity: 0.0640977	Sterimol/B1: 3.34518	Sterimol/B2: 3.77876	Sterimol/B3: 7.06932
Sterimol/B4: 7.78557	Sterimol/L: 15.749

Surface and Volume Properties
Accessible surface: 633.83	Positive charged surface: 346.43	Negative charged surface: 275.586	Volume: 344.5
Hydrophobic surface: 439.294	Hydrophilic surface: 194.536

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs01825674
IBS-ZINC02293813