MMsINC Database Search


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MMsINC code: MMs03031215

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)CC

InChI:

InChI=1/C12H16O4/c1-5-9(13)8-6-10(14-2)12(16-4)11(7-8)15-3/h6-7H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9147 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -2.05006	SlogP: 2.3051	Reactive groups: 0

Topological Properties
Globularity: 0.0488271	Sterimol/B1: 2.442	Sterimol/B2: 2.95282	Sterimol/B3: 4.66421
Sterimol/B4: 6.73757	Sterimol/L: 13.2662

Surface and Volume Properties
Accessible surface: 456.344	Positive charged surface: 370.917	Negative charged surface: 85.4268	Volume: 221.25
Hydrophobic surface: 382.882	Hydrophilic surface: 73.462

Pharmacophoric Properties
Hydrogen bond donors: 0	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.