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MMsINC code: MMs00763624

Type: Ionized
Formula: C₂₁H₁₇NO₅-2

SMILES:

O(C)c1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C21H19NO5/c1-27-18-9-5-14(6-10-18)19-11-7-16(8-12-20(23)24)22(19)17-4-2-3-15(13-17)21(25)26/h2-7,9-11,13H,8,12H2,1H3,(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)=86.6608 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -4.54754	SlogP: 1.19887	Reactive groups: 0

Topological Properties
Globularity: 0.112126	Sterimol/B1: 2.99251	Sterimol/B2: 4.8219	Sterimol/B3: 5.20875
Sterimol/B4: 6.40698	Sterimol/L: 17.0109

Surface and Volume Properties
Accessible surface: 599.338	Positive charged surface: 331.605	Negative charged surface: 267.733	Volume: 343
Hydrophobic surface: 409.915	Hydrophilic surface: 189.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00763623
CHEMBRIDGE-ZINC04151212