MMsINC Database Search


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MMsINC code: MMs02269011

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

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

InChI:

InChI=1/C12H16O3/c1-8(2)9-4-6-10(7-5-9)11(13)12(14)15-3/h4-8,11,13H,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3515 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -3.06843	SlogP: 2.1119	Reactive groups: 0

Topological Properties
Globularity: 0.129828	Sterimol/B1: 2.42155	Sterimol/B2: 2.69593	Sterimol/B3: 4.74032
Sterimol/B4: 5.90437	Sterimol/L: 13.3491

Surface and Volume Properties
Accessible surface: 441.596	Positive charged surface: 299.097	Negative charged surface: 142.499	Volume: 213.5
Hydrophobic surface: 327.085	Hydrophilic surface: 114.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.