MMsINC Database Search


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MMsINC code: MMs02874942

Type: Ionized
Formula: C₁₆H₁₀NO₃-

SMILES:

O=C(Cc1ccccc1-c1ccccc1C#N)C(=O)[O-]

InChI:

InChI=1/C16H11NO3/c17-10-12-6-2-4-8-14(12)13-7-3-1-5-11(13)9-15(18)16(19)20/h1-8H,9H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2703 kcal/mol

Physical Properties
Molecular Weight: 264.26 g/mol	logS: -4.78486	SlogP: 1.08675	Reactive groups: 0

Topological Properties
Globularity: 0.252829	Sterimol/B1: 3.34577	Sterimol/B2: 4.04812	Sterimol/B3: 5.01262
Sterimol/B4: 6.49418	Sterimol/L: 12.2293

Surface and Volume Properties
Accessible surface: 466.372	Positive charged surface: 217.096	Negative charged surface: 249.154	Volume: 250.375
Hydrophobic surface: 290.792	Hydrophilic surface: 175.58

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:

MMs02874941
PUBCHEM-ZINC02135620