MMsINC Database Search


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MMsINC code: MMs02741777

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

Oc1cc(O)cc(O)c1C(=O)CC(C)C

InChI:

InChI=1/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3041 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -1.84351	SlogP: 2.0322	Reactive groups: 0

Topological Properties
Globularity: 0.054816	Sterimol/B1: 2.36179	Sterimol/B2: 3.36037	Sterimol/B3: 3.78311
Sterimol/B4: 4.92425	Sterimol/L: 13.1445

Surface and Volume Properties
Accessible surface: 414.761	Positive charged surface: 281.23	Negative charged surface: 133.531	Volume: 199.625
Hydrophobic surface: 228.015	Hydrophilic surface: 186.746

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.