MMsINC Database Search


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MMsINC code: MMs02822600

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

Oc1ccccc1C(OCC=C(C)C)=O

InChI:

InChI=1/C12H14O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-7,13H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.763 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.56169	SlogP: 2.5152	Reactive groups: 0

Topological Properties
Globularity: 0.0312147	Sterimol/B1: 2.28686	Sterimol/B2: 2.93977	Sterimol/B3: 3.74091
Sterimol/B4: 5.49999	Sterimol/L: 14.09

Surface and Volume Properties
Accessible surface: 447.888	Positive charged surface: 278.71	Negative charged surface: 169.178	Volume: 209.375
Hydrophobic surface: 350.637	Hydrophilic surface: 97.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.