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MMsINC code: MMs00789429

Type: Ionized
Formula: C₂₀H₁₄NO₄-

SMILES:

O(CC#C)c1ccc(cc1OC)\C=C(\C#N)/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C20H15NO4/c1-3-10-25-18-9-4-14(12-19(18)24-2)11-17(13-21)15-5-7-16(8-6-15)20(22)23/h1,4-9,11-12H,10H2,2H3,(H,22,23)/p-1/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2657 kcal/mol

Physical Properties
Molecular Weight: 332.335 g/mol	logS: -5.26838	SlogP: 2.13489	Reactive groups: 0

Topological Properties
Globularity: 0.155235	Sterimol/B1: 2.89202	Sterimol/B2: 2.91509	Sterimol/B3: 5.10207
Sterimol/B4: 8.62967	Sterimol/L: 14.6579

Surface and Volume Properties
Accessible surface: 611.253	Positive charged surface: 320.493	Negative charged surface: 290.76	Volume: 323.875
Hydrophobic surface: 406.487	Hydrophilic surface: 204.766

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:

MMs00789428
CHEMBRIDGE-ZINC04810896