MMsINC Database Search


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MMsINC code: MMs02334021

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O(C(=O)C(O)(C#CCC)c1ccccc1)C

InChI:

InChI=1/C13H14O3/c1-3-4-10-13(15,12(14)16-2)11-8-6-5-7-9-11/h5-9,15H,3H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9599 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -3.32834	SlogP: 1.77211	Reactive groups: 0

Topological Properties
Globularity: 0.224891	Sterimol/B1: 3.10508	Sterimol/B2: 4.19888	Sterimol/B3: 4.20462
Sterimol/B4: 6.61262	Sterimol/L: 12.842

Surface and Volume Properties
Accessible surface: 467.927	Positive charged surface: 313.704	Negative charged surface: 154.223	Volume: 223.25
Hydrophobic surface: 367.399	Hydrophilic surface: 100.528

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.