MMsINC Database Search


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MMsINC code: MMs02365194

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1535 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.12168	SlogP: 1.93302	Reactive groups: 0

Topological Properties
Globularity: 0.0705571	Sterimol/B1: 2.67946	Sterimol/B2: 3.43602	Sterimol/B3: 3.95343
Sterimol/B4: 4.21683	Sterimol/L: 14.3859

Surface and Volume Properties
Accessible surface: 433.527	Positive charged surface: 288.772	Negative charged surface: 144.755	Volume: 211.5
Hydrophobic surface: 352.341	Hydrophilic surface: 81.186

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.