MMsINC Database Search


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MMsINC code: MMs02732612

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O1C(C=C)C(O)COC1c1ccccc1

InChI:

InChI=1/C12H14O3/c1-2-11-10(13)8-14-12(15-11)9-6-4-3-5-7-9/h2-7,10-13H,1,8H2/t10-,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1212 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -1.96698	SlogP: 1.743	Reactive groups: 0

Topological Properties
Globularity: 0.0514939	Sterimol/B1: 2.3957	Sterimol/B2: 2.96162	Sterimol/B3: 3.0367
Sterimol/B4: 6.91692	Sterimol/L: 12.4118

Surface and Volume Properties
Accessible surface: 421.221	Positive charged surface: 256.247	Negative charged surface: 164.975	Volume: 206
Hydrophobic surface: 315.95	Hydrophilic surface: 105.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.