MMsINC Database Search


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MMsINC code: MMs00254911

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C(C(O)=O)C)c1ccccc1C(C)C

InChI:

InChI=1/C12H16O3/c1-8(2)10-6-4-5-7-11(10)15-9(3)12(13)14/h4-9H,1-3H3,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2628 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.94922	SlogP: 2.6619	Reactive groups: 0

Topological Properties
Globularity: 0.152417	Sterimol/B1: 2.34237	Sterimol/B2: 2.8377	Sterimol/B3: 4.87453
Sterimol/B4: 6.65634	Sterimol/L: 11.1869

Surface and Volume Properties
Accessible surface: 435.516	Positive charged surface: 273.146	Negative charged surface: 162.37	Volume: 212.5
Hydrophobic surface: 283.678	Hydrophilic surface: 151.838

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00254912
ASINEX-ZINC01459383