MMsINC Database Search


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MMsINC code: MMs03207306

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

O(C(\C(=C\c1ccccc1)\C)C#C)C(=O)C

InChI:

InChI=1/C14H14O2/c1-4-14(16-12(3)15)11(2)10-13-8-6-5-7-9-13/h1,5-10,14H,2-3H3/b11-10-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4904 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -3.21539	SlogP: 2.65481	Reactive groups: 0

Topological Properties
Globularity: 0.31233	Sterimol/B1: 2.17335	Sterimol/B2: 3.22008	Sterimol/B3: 5.9731
Sterimol/B4: 7.3177	Sterimol/L: 11.7058

Surface and Volume Properties
Accessible surface: 458.901	Positive charged surface: 245.592	Negative charged surface: 213.309	Volume: 226.5
Hydrophobic surface: 421.038	Hydrophilic surface: 37.863

Pharmacophoric Properties
Hydrogen bond donors: 0	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.