MMsINC Database Search


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MMsINC code: MMs00465604

Type: Neutral
Formula: C₁₅H₁₂O

SMILES:

OC(C#Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15-16H/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8672 kcal/mol

Physical Properties
Molecular Weight: 208.26 g/mol	logS: -3.85204	SlogP: 2.86721	Reactive groups: 0

Topological Properties
Globularity: 0.0877602	Sterimol/B1: 3.38098	Sterimol/B2: 3.60127	Sterimol/B3: 3.82434
Sterimol/B4: 5.35819	Sterimol/L: 13.8782

Surface and Volume Properties
Accessible surface: 463.684	Positive charged surface: 238.595	Negative charged surface: 225.088	Volume: 220.75
Hydrophobic surface: 409.048	Hydrophilic surface: 54.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.