MMsINC Database Search


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MMsINC code: MMs02231240

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7319 kcal/mol

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

Topological Properties
Globularity: 0.0809719	Sterimol/B1: 3.36065	Sterimol/B2: 3.60915	Sterimol/B3: 3.61059
Sterimol/B4: 4.61204	Sterimol/L: 15.4509

Surface and Volume Properties
Accessible surface: 504.106	Positive charged surface: 263.041	Negative charged surface: 241.065	Volume: 245.625
Hydrophobic surface: 397.781	Hydrophilic surface: 106.325

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.