MMsINC Database Search


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MMsINC code: MMs02325165

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C(CC)C)C(=O)C(O)c1ccccc1

InChI:

InChI=1/C12H16O3/c1-3-9(2)15-12(14)11(13)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5867 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.42026	SlogP: 2.1572	Reactive groups: 0

Topological Properties
Globularity: 0.173322	Sterimol/B1: 2.54733	Sterimol/B2: 2.73995	Sterimol/B3: 4.52371
Sterimol/B4: 7.05598	Sterimol/L: 11.8814

Surface and Volume Properties
Accessible surface: 427.611	Positive charged surface: 266.588	Negative charged surface: 161.023	Volume: 214.25
Hydrophobic surface: 319.574	Hydrophilic surface: 108.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.