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ASINEX-ZINC00843967

MMsINC code: MMs00189169

Type: Ionized
Formula: C₂₄H₂₂NO₄-

SMILES:

O(c1c2c(ccc1)cccc2)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1

InChI:

InChI=1/C24H23NO4/c26-23(20-9-3-4-10-21(20)24(27)28)25-17-12-14-18(15-13-17)29-22-11-5-7-16-6-1-2-8-19(16)22/h1-2,5-8,11-15,20-21H,3-4,9-10H2,(H,25,26)(H,27,28)/p-1/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5466 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.443 g/mol	logS: -6.59963	SlogP: 4.1269	Reactive groups: 0

Topological Properties
Globularity: 0.0608374	Sterimol/B1: 2.54676	Sterimol/B2: 3.49073	Sterimol/B3: 5.16461
Sterimol/B4: 6.57037	Sterimol/L: 19.6944

Surface and Volume Properties
Accessible surface: 658.162	Positive charged surface: 388.236	Negative charged surface: 261.797	Volume: 374.25
Hydrophobic surface: 568.171	Hydrophilic surface: 89.991

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

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:

MMs00189168
ASINEX-ZINC00843967