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ASINEX-ZINC04494544

MMsINC code: MMs00343090

Type: Ionized
Formula: C₂₅H₂₆NO₅-

SMILES:

O=C1/C(=C(\O)/c2ccc(cc2)C)/C(N(CCCCCC(=O)[O-])C1=O)c1ccc(cc1
)C

InChI:

InChI=1/C25H27NO5/c1-16-7-11-18(12-8-16)22-21(23(29)19-13-9-17(2)10-14-19)24(30)25(31)26(22)15-5-3-4-6-20(27)28/h7-14,22,29H,3-6,15H2,1-2H3,(H,27,28)/p-1/b23-21+/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2272 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 420.485 g/mol	logS: -5.55396	SlogP: 3.13094	Reactive groups: 1

Topological Properties
Globularity: 0.082839	Sterimol/B1: 1.96921	Sterimol/B2: 3.46885	Sterimol/B3: 5.23419
Sterimol/B4: 11.6517	Sterimol/L: 20.1882

Surface and Volume Properties
Accessible surface: 740.191	Positive charged surface: 445.502	Negative charged surface: 294.689	Volume: 413.25
Hydrophobic surface: 541.572	Hydrophilic surface: 198.619

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00343081
ASINEX-ZINC04494544