MMsINC Database Search


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MMsINC code: MMs02334025

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O(C(=O)C(O)(C#CC)c1ccccc1)C

InChI:

InChI=1/C12H12O3/c1-3-9-12(14,11(13)15-2)10-7-5-4-6-8-10/h4-8,14H,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7392 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -2.81312	SlogP: 1.38201	Reactive groups: 0

Topological Properties
Globularity: 0.327271	Sterimol/B1: 2.50347	Sterimol/B2: 3.72317	Sterimol/B3: 4.74261
Sterimol/B4: 8.02896	Sterimol/L: 11.3524

Surface and Volume Properties
Accessible surface: 440.903	Positive charged surface: 267.786	Negative charged surface: 173.117	Volume: 205
Hydrophobic surface: 350.497	Hydrophilic surface: 90.406

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.