MMsINC Database Search


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MMsINC code: MMs03616465

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O(C)c1ccc(cc1)\C=C/C(=O)C(O)(C)C

InChI:

InChI=1/C13H16O3/c1-13(2,15)12(14)9-6-10-4-7-11(16-3)8-5-10/h4-9,15H,1-3H3/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1459 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.69787	SlogP: 2.0484	Reactive groups: 1

Topological Properties
Globularity: 0.101094	Sterimol/B1: 2.41369	Sterimol/B2: 2.64642	Sterimol/B3: 4.81828
Sterimol/B4: 6.12375	Sterimol/L: 13.1084

Surface and Volume Properties
Accessible surface: 448.121	Positive charged surface: 306.009	Negative charged surface: 142.112	Volume: 224.5
Hydrophobic surface: 357.445	Hydrophilic surface: 90.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.