MMsINC Database Search


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MMsINC code: MMs00050280

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O1C(OCC1COCC#C)c1ccccc1

InChI:

InChI=1/C13H14O3/c1-2-8-14-9-12-10-15-13(16-12)11-6-4-3-5-7-11/h1,3-7,12-13H,8-10H2/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1957 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -2.73458	SlogP: 1.84591	Reactive groups: 0

Topological Properties
Globularity: 0.0583025	Sterimol/B1: 2.24458	Sterimol/B2: 2.27301	Sterimol/B3: 3.90018
Sterimol/B4: 7.19902	Sterimol/L: 14.6995

Surface and Volume Properties
Accessible surface: 482.638	Positive charged surface: 287.186	Negative charged surface: 195.452	Volume: 222.125
Hydrophobic surface: 424.591	Hydrophilic surface: 58.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.