MMsINC Database Search


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MMsINC code: MMs02297509

Type: Neutral
Formula: C₁₇H₁₂O₂

SMILES:

OC(=O)\C(=C/C#Cc1ccccc1)\c1ccccc1

InChI:

InChI=1/C17H12O2/c18-17(19)16(15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-13H,(H,18,19)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1756 kcal/mol

Physical Properties
Molecular Weight: 248.281 g/mol	logS: -4.56583	SlogP: 3.20631	Reactive groups: 0

Topological Properties
Globularity: 0.0324968	Sterimol/B1: 3.18361	Sterimol/B2: 3.25984	Sterimol/B3: 3.92862
Sterimol/B4: 4.61744	Sterimol/L: 16.9033

Surface and Volume Properties
Accessible surface: 506.781	Positive charged surface: 264.47	Negative charged surface: 242.311	Volume: 253.625
Hydrophobic surface: 437.075	Hydrophilic surface: 69.706

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02297510
NCID-ZINC01660052