MMsINC Database Search


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MMsINC code: MMs00435056

Type: Ionized
Formula: C₁₇H₁₀NO₃-

SMILES:

O=C(c1cc(\C=C/C(=O)[O-])c(cc1)C#N)c1ccccc1

InChI:

InChI=1/C17H11NO3/c18-11-15-7-6-14(10-13(15)8-9-16(19)20)17(21)12-4-2-1-3-5-12/h1-10H,(H,19,20)/p-1/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1358 kcal/mol

Physical Properties
Molecular Weight: 276.271 g/mol	logS: -4.54429	SlogP: 1.55238	Reactive groups: 0

Topological Properties
Globularity: 0.148672	Sterimol/B1: 2.97462	Sterimol/B2: 4.31335	Sterimol/B3: 4.84134
Sterimol/B4: 5.16143	Sterimol/L: 13.8638

Surface and Volume Properties
Accessible surface: 501.226	Positive charged surface: 235.423	Negative charged surface: 265.803	Volume: 262.375
Hydrophobic surface: 311.912	Hydrophilic surface: 189.314

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00435055
ASINEX-ZINC05007810