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CHEMSTAR-ZINC00990676

MMsINC code: MMs01076901

Type: Ionized
Formula: C₂₄H₂₂NO₄-

SMILES:

O(c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C24H23NO4/c26-23(21-7-3-4-8-22(21)24(27)28)25-18-10-13-19(14-11-18)29-20-12-9-16-5-1-2-6-17(16)15-20/h1-2,5-6,9-15,21-22H,3-4,7-8H2,(H,25,26)(H,27,28)/p-1/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6281 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: 0.078186	Sterimol/B1: 2.74975	Sterimol/B2: 4.0859	Sterimol/B3: 5.01281
Sterimol/B4: 7.28829	Sterimol/L: 17.6079

Surface and Volume Properties
Accessible surface: 650.5	Positive charged surface: 384.051	Negative charged surface: 256.954	Volume: 376.375
Hydrophobic surface: 567.383	Hydrophilic surface: 83.117

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:

MMs01076900
CHEMSTAR-ZINC00990676