MMsINC Database Search


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MMsINC code: MMs02246386

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O(C)c1cc(ccc1O)C(OCCCC)=O

InChI:

InChI=1/C12H16O4/c1-3-4-7-16-12(14)9-5-6-10(13)11(8-9)15-2/h5-6,8,13H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3756 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -2.49924	SlogP: 2.3577	Reactive groups: 0

Topological Properties
Globularity: 0.016763	Sterimol/B1: 2.4145	Sterimol/B2: 2.41613	Sterimol/B3: 4.24903
Sterimol/B4: 4.47163	Sterimol/L: 15.7818

Surface and Volume Properties
Accessible surface: 477.299	Positive charged surface: 348.404	Negative charged surface: 128.895	Volume: 221.875
Hydrophobic surface: 357.231	Hydrophilic surface: 120.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.