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MMsINC code: MMs03296537

Type: Neutral
Formula: C₁₇H₁₁NO₃

SMILES:

OC(=O)\C=C\c1cc(ccc1C#N)C(=O)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)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1721 kcal/mol

Physical Properties
Molecular Weight: 277.279 g/mol	logS: -4.28384	SlogP: 2.88708	Reactive groups: 0

Topological Properties
Globularity: 0.036343	Sterimol/B1: 2.76938	Sterimol/B2: 2.93332	Sterimol/B3: 5.18057
Sterimol/B4: 6.85858	Sterimol/L: 14.0758

Surface and Volume Properties
Accessible surface: 499.093	Positive charged surface: 234.725	Negative charged surface: 264.368	Volume: 262.25
Hydrophobic surface: 292.26	Hydrophilic surface: 206.833

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

MMs03296538
PUBCHEM-ZINC05522734