MMsINC Database Search


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MMsINC code: MMs02250547

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C(C(O)Cc1ccccc1)C)C(=O)C

InChI:

InChI=1/C12H16O3/c1-9(15-10(2)13)12(14)8-11-6-4-3-5-7-11/h3-7,9,12,14H,8H2,1-2H3/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2959 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -1.96011	SlogP: 1.54157	Reactive groups: 0

Topological Properties
Globularity: 0.0973346	Sterimol/B1: 2.47069	Sterimol/B2: 2.50114	Sterimol/B3: 4.24033
Sterimol/B4: 6.08961	Sterimol/L: 13.7203

Surface and Volume Properties
Accessible surface: 444.011	Positive charged surface: 264.386	Negative charged surface: 179.625	Volume: 212.75
Hydrophobic surface: 356.45	Hydrophilic surface: 87.561

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.