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MMsINC code: MMs00220657

Type: Ionized
Formula: C₂₂H₂₀NO₅-

SMILES:

O(C)c1ccc(cc1)-c1n(-c2ccccc2C(OC)=O)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C22H21NO5/c1-27-17-11-7-15(8-12-17)19-13-9-16(10-14-21(24)25)23(19)20-6-4-3-5-18(20)22(26)28-2/h3-9,11-13H,10,14H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1019 kcal/mol

Physical Properties
Molecular Weight: 378.404 g/mol	logS: -4.69942	SlogP: 2.62197	Reactive groups: 0

Topological Properties
Globularity: 0.138685	Sterimol/B1: 3.93169	Sterimol/B2: 5.0484	Sterimol/B3: 5.47374
Sterimol/B4: 5.5574	Sterimol/L: 17.1699

Surface and Volume Properties
Accessible surface: 613.491	Positive charged surface: 386.96	Negative charged surface: 226.53	Volume: 363.625
Hydrophobic surface: 502.901	Hydrophilic surface: 110.59

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00220656
ASINEX-ZINC00920197