MMsINC Database Search


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MMsINC code: MMs02231239

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

OC(C#CC(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H14O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-10,15-18H/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3025 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -3.6495	SlogP: 2.64801	Reactive groups: 0

Topological Properties
Globularity: 0.0810043	Sterimol/B1: 3.20583	Sterimol/B2: 3.51846	Sterimol/B3: 3.82226
Sterimol/B4: 4.43659	Sterimol/L: 15.4471

Surface and Volume Properties
Accessible surface: 496.185	Positive charged surface: 264.279	Negative charged surface: 231.906	Volume: 245.5
Hydrophobic surface: 392.86	Hydrophilic surface: 103.325

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.