MMsINC Database Search


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MMsINC code: MMs03269243

Type: Neutral
Formula: C₁₅H₁₂O₂

SMILES:

O(C(=O)C)C\C=C\C#CC#Cc1ccccc1

InChI:

InChI=1/C15H12O2/c1-14(16)17-13-9-4-2-3-6-10-15-11-7-5-8-12-15/h4-5,7-9,11-12H,13H2,1H3/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0608 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -4.13627	SlogP: 2.16082	Reactive groups: 0

Topological Properties
Globularity: 0.0121816	Sterimol/B1: 2.5293	Sterimol/B2: 2.69858	Sterimol/B3: 3.78768
Sterimol/B4: 5.1529	Sterimol/L: 19.4927

Surface and Volume Properties
Accessible surface: 531.797	Positive charged surface: 261.544	Negative charged surface: 218.182	Volume: 239
Hydrophobic surface: 462.452	Hydrophilic surface: 69.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.