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MMsINC code: MMs01824504

Type: Ionized
Formula: C₂₂H₂₆NO₄-

SMILES:

Oc1cc(N(CCCC)CCCC)ccc1C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H27NO4/c1-3-5-13-23(14-6-4-2)16-11-12-19(20(24)15-16)21(25)17-9-7-8-10-18(17)22(26)27/h7-12,15,24H,3-6,13-14H2,1-2H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1495 kcal/mol

Physical Properties
Molecular Weight: 368.453 g/mol	logS: -5.3414	SlogP: 3.3933	Reactive groups: 0

Topological Properties
Globularity: 0.0915195	Sterimol/B1: 2.39003	Sterimol/B2: 3.30119	Sterimol/B3: 5.54112
Sterimol/B4: 10.8552	Sterimol/L: 16.684

Surface and Volume Properties
Accessible surface: 666.514	Positive charged surface: 413.562	Negative charged surface: 252.952	Volume: 374
Hydrophobic surface: 492.633	Hydrophilic surface: 173.881

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:

MMs01824503
IBS-ZINC02288916