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MMsINC code: MMs01249886

Type: Ionized
Formula: C₂₁H₂₂NO₅-

SMILES:

O(CC)c1cc(ccc1OCC)\C=C(/NC(=O)c1ccccc1C)\C(=O)[O-]

InChI:

InChI=1/C21H23NO5/c1-4-26-18-11-10-15(13-19(18)27-5-2)12-17(21(24)25)22-20(23)16-9-7-6-8-14(16)3/h6-13H,4-5H2,1-3H3,(H,22,23)(H,24,25)/p-1/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.069 kcal/mol

Physical Properties
Molecular Weight: 368.409 g/mol	logS: -5.35567	SlogP: 2.31322	Reactive groups: 0

Topological Properties
Globularity: 0.314082	Sterimol/B1: 2.49874	Sterimol/B2: 4.65967	Sterimol/B3: 7.60325
Sterimol/B4: 8.52936	Sterimol/L: 15.1894

Surface and Volume Properties
Accessible surface: 676.552	Positive charged surface: 405.417	Negative charged surface: 271.135	Volume: 361.75
Hydrophobic surface: 518.162	Hydrophilic surface: 158.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01249885
ENAMINE-ZINC02323038