MMsINC Database Search


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MMsINC code: MMs02334027

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

O(C(=O)C(O)(C#CCCC)c1ccccc1)C

InChI:

InChI=1/C14H16O3/c1-3-4-8-11-14(16,13(15)17-2)12-9-6-5-7-10-12/h5-7,9-10,16H,3-4H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0305 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -3.84356	SlogP: 2.16221	Reactive groups: 0

Topological Properties
Globularity: 0.159799	Sterimol/B1: 3.16603	Sterimol/B2: 3.98533	Sterimol/B3: 4.50283
Sterimol/B4: 6.41617	Sterimol/L: 13.8366

Surface and Volume Properties
Accessible surface: 502.745	Positive charged surface: 338.126	Negative charged surface: 164.619	Volume: 238.875
Hydrophobic surface: 400.013	Hydrophilic surface: 102.732

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.