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PUBCHEM-ZINC05860808

MMsINC code: MMs03421885

Type: Ionized
Formula: C₂₄H₂₂NO₅-

SMILES:

o1c(nc(Cc2oc3c(cc(cc3)CC(OCC)C(=O)[O-])c2)c1C)-c1ccccc1

InChI:

InChI=1/C24H23NO5/c1-3-28-22(24(26)27)12-16-9-10-21-18(11-16)13-19(30-21)14-20-15(2)29-23(25-20)17-7-5-4-6-8-17/h4-11,13,22H,3,12,14H2,1-2H3,(H,26,27)/p-1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9638 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.442 g/mol	logS: -7.51373	SlogP: 3.68446	Reactive groups: 0

Topological Properties
Globularity: 0.128291	Sterimol/B1: 2.35074	Sterimol/B2: 3.42549	Sterimol/B3: 6.79343
Sterimol/B4: 6.82341	Sterimol/L: 18.6098

Surface and Volume Properties
Accessible surface: 721.851	Positive charged surface: 425.931	Negative charged surface: 290.444	Volume: 390.875
Hydrophobic surface: 583.478	Hydrophilic surface: 138.373

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03421884
PUBCHEM-ZINC05860808