MMsINC Database Search


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MMsINC code: MMs02677715

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O(C(C(O)=O)C)c1cc(C)c(O)c(C)c1C

InChI:

InChI=1/C12H16O4/c1-6-5-10(16-9(4)12(14)15)7(2)8(3)11(6)13/h5,9,13H,1-4H3,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3585 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -1.87777	SlogP: 2.16936	Reactive groups: 0

Topological Properties
Globularity: 0.0786591	Sterimol/B1: 1.969	Sterimol/B2: 2.37435	Sterimol/B3: 3.7702
Sterimol/B4: 7.69083	Sterimol/L: 12.6358

Surface and Volume Properties
Accessible surface: 443.038	Positive charged surface: 281.994	Negative charged surface: 161.045	Volume: 217.25
Hydrophobic surface: 291.652	Hydrophilic surface: 151.386

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02677716
PUBCHEM-ZINC00408072