MMsINC Database Search


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

MMsINC code: MMs03503954

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

O1C2C(=C(C)C1=O)C(O)C1(C(C=CC1=O)C(C2)C)C

InChI:

InChI=1/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,13,17H,6H2,1-3H3/t7-,9+,10-,13+,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4216 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -2.24571	SlogP: 1.3904	Reactive groups: 1

Topological Properties
Globularity: 0.217577	Sterimol/B1: 2.41614	Sterimol/B2: 3.64452	Sterimol/B3: 3.90714
Sterimol/B4: 7.6094	Sterimol/L: 11.3096

Surface and Volume Properties
Accessible surface: 435.34	Positive charged surface: 252.177	Negative charged surface: 183.164	Volume: 246
Hydrophobic surface: 245.491	Hydrophilic surface: 189.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.