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CHEMBRIDGE-ZINC02884780

MMsINC code: MMs00735325

Type: Ionized
Formula: C₂₄H₂₀NO₄-

SMILES:

O(CC#C)c1c(cc(cc1OCC)\C=C(\C#N)/c1ccc(cc1)C(=O)[O-])CC=C

InChI:

InChI=1/C24H21NO4/c1-4-7-20-13-17(15-22(28-6-3)23(20)29-12-5-2)14-21(16-25)18-8-10-19(11-9-18)24(26)27/h2,4,8-11,13-15H,1,6-7,12H2,3H3,(H,26,27)/p-1/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5189 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.427 g/mol	logS: -6.75375	SlogP: 3.25346	Reactive groups: 0

Topological Properties
Globularity: 0.331556	Sterimol/B1: 2.55101	Sterimol/B2: 5.21882	Sterimol/B3: 5.95656
Sterimol/B4: 9.39513	Sterimol/L: 14.2486

Surface and Volume Properties
Accessible surface: 712.552	Positive charged surface: 377.44	Negative charged surface: 335.112	Volume: 390.125
Hydrophobic surface: 449.589	Hydrophilic surface: 262.963

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00735324
CHEMBRIDGE-ZINC02884780