MMsINC Database Search


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MMsINC code: MMs00454804

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O1CC1COc1ccccc1OCC=C

InChI:

InChI=1/C12H14O3/c1-2-7-13-11-5-3-4-6-12(11)15-9-10-8-14-10/h2-6,10H,1,7-9H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2669 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.27335	SlogP: 2.029	Reactive groups: 1

Topological Properties
Globularity: 0.0279279	Sterimol/B1: 2.49943	Sterimol/B2: 2.53763	Sterimol/B3: 3.03065
Sterimol/B4: 7.90537	Sterimol/L: 13.4257

Surface and Volume Properties
Accessible surface: 456.412	Positive charged surface: 261.477	Negative charged surface: 194.935	Volume: 211.5
Hydrophobic surface: 356.317	Hydrophilic surface: 100.095

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