MMsINC Database Search


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MMsINC code: MMs02802001

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O(C)c1ccc(cc1)C(O)C#Cc1ccccc1

InChI:

InChI=1/C16H14O2/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-6,8-11,16-17H,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9747 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -3.90242	SlogP: 2.87581	Reactive groups: 0

Topological Properties
Globularity: 0.075024	Sterimol/B1: 2.84736	Sterimol/B2: 2.93386	Sterimol/B3: 4.5503
Sterimol/B4: 6.49577	Sterimol/L: 15.5554

Surface and Volume Properties
Accessible surface: 507.706	Positive charged surface: 300.623	Negative charged surface: 207.083	Volume: 248.125
Hydrophobic surface: 442.766	Hydrophilic surface: 64.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.