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MMsINC code: MMs03192719

Type: Ionized
Formula: C₂₀H₂₂NO₅-

SMILES:

O(CC(=O)Nc1ccc(O)cc1C(=O)[O-])c1ccc(cc1)C(CC)(C)C

InChI:

InChI=1/C20H23NO5/c1-4-20(2,3)13-5-8-15(9-6-13)26-12-18(23)21-17-10-7-14(22)11-16(17)19(24)25/h5-11,22H,4,12H2,1-3H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0229 kcal/mol

Physical Properties
Molecular Weight: 356.398 g/mol	logS: -5.83439	SlogP: 2.4608	Reactive groups: 0

Topological Properties
Globularity: 0.0173714	Sterimol/B1: 3.47865	Sterimol/B2: 3.65415	Sterimol/B3: 3.66181
Sterimol/B4: 6.39918	Sterimol/L: 20.0966

Surface and Volume Properties
Accessible surface: 630.501	Positive charged surface: 366.602	Negative charged surface: 263.898	Volume: 344.375
Hydrophobic surface: 413.131	Hydrophilic surface: 217.37

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03192718
PUBCHEM-ZINC05044851