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MMsINC code: MMs02875209

Type: Neutral
Formula: C₁₆H₁₁NO₃

SMILES:

OC(=O)C(=O)Cc1ccc(cc1)-c1ccccc1C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5244 kcal/mol

Physical Properties
Molecular Weight: 265.268 g/mol	logS: -4.52441	SlogP: 2.42145	Reactive groups: 0

Topological Properties
Globularity: 0.0497058	Sterimol/B1: 2.7	Sterimol/B2: 3.55971	Sterimol/B3: 3.70538
Sterimol/B4: 5.77179	Sterimol/L: 16.1154

Surface and Volume Properties
Accessible surface: 497.754	Positive charged surface: 256.385	Negative charged surface: 236.935	Volume: 249.375
Hydrophobic surface: 299.267	Hydrophilic surface: 198.487

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02875210
PUBCHEM-ZINC02136054