MMsINC Database Search


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MMsINC code: MMs01532989

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O1CC1COc1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C12H14O4/c1-8(13)9-3-4-11(12(5-9)14-2)16-7-10-6-15-10/h3-5,10H,6-7H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9755 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.08939	SlogP: 1.6754	Reactive groups: 1

Topological Properties
Globularity: 0.0215904	Sterimol/B1: 2.07816	Sterimol/B2: 2.36413	Sterimol/B3: 2.94646
Sterimol/B4: 8.25051	Sterimol/L: 14.1878

Surface and Volume Properties
Accessible surface: 452.337	Positive charged surface: 284.364	Negative charged surface: 167.974	Volume: 213.75
Hydrophobic surface: 368.569	Hydrophilic surface: 83.768

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.