MMsINC Database Search


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MMsINC code: MMs02265154

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O1C(CO)(C)C1COCc1ccccc1

InChI:

InChI=1/C12H16O3/c1-12(9-13)11(15-12)8-14-7-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.48 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -1.91723	SlogP: 1.6194	Reactive groups: 1

Topological Properties
Globularity: 0.0692152	Sterimol/B1: 2.43988	Sterimol/B2: 2.78862	Sterimol/B3: 4.04961
Sterimol/B4: 4.57517	Sterimol/L: 15.3748

Surface and Volume Properties
Accessible surface: 455.951	Positive charged surface: 300.506	Negative charged surface: 155.445	Volume: 214.25
Hydrophobic surface: 360.56	Hydrophilic surface: 95.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.