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MMsINC code: MMs02808409

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C(C(O)=O)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C12H16O3/c1-8(2)10-4-6-11(7-5-10)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)=50.9716 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -3.26267	SlogP: 2.6619	Reactive groups: 0

Topological Properties
Globularity: 0.0833178	Sterimol/B1: 2.4466	Sterimol/B2: 3.09054	Sterimol/B3: 3.97046
Sterimol/B4: 4.33087	Sterimol/L: 14.0539

Surface and Volume Properties
Accessible surface: 436.6	Positive charged surface: 275.297	Negative charged surface: 161.303	Volume: 214.625
Hydrophobic surface: 280.219	Hydrophilic surface: 156.381

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

MMs02808410
PUBCHEM-ZINC01459490