MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01735339

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

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

InChI:

InChI=1/C15H18O4/c1-11(16)19-15(2,3)14(17)10-7-12-5-8-13(18-4)9-6-12/h5-10H,1-4H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6743 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -3.31594	SlogP: 2.6192	Reactive groups: 1

Topological Properties
Globularity: 0.0503216	Sterimol/B1: 2.08385	Sterimol/B2: 2.56074	Sterimol/B3: 4.37237
Sterimol/B4: 7.6134	Sterimol/L: 14.9728

Surface and Volume Properties
Accessible surface: 524.8	Positive charged surface: 325.495	Negative charged surface: 199.304	Volume: 261.75
Hydrophobic surface: 428.556	Hydrophilic surface: 96.244

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.