MMsINC Database Search


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MMsINC code: MMs03021615

Type: Neutral
Formula: C₁₆H₁₀O₃

SMILES:

o1cccc1C(=O)C#CC#Cc1ccccc1OC

InChI:

InChI=1/C16H10O3/c1-18-15-10-5-3-8-13(15)7-2-4-9-14(17)16-11-6-12-19-16/h3,5-6,8,10-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7783 kcal/mol

Physical Properties
Molecular Weight: 250.253 g/mol	logS: -5.11612	SlogP: 2.52602	Reactive groups: 0

Topological Properties
Globularity: 0.00250519	Sterimol/B1: 2.37275	Sterimol/B2: 2.37733	Sterimol/B3: 2.51566
Sterimol/B4: 7.48394	Sterimol/L: 17.0676

Surface and Volume Properties
Accessible surface: 526.021	Positive charged surface: 253.453	Negative charged surface: 221.951	Volume: 250
Hydrophobic surface: 468.879	Hydrophilic surface: 57.142

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.