MMsINC Database Search


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

MMsINC code: MMs02300180

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

O(C)c1cc(ccc1)\C=C\C(=O)CCCCC(O)=O

InChI:

InChI=1/C15H18O4/c1-19-14-7-4-5-12(11-14)9-10-13(16)6-2-3-8-15(17)18/h4-5,7,9-11H,2-3,6,8H2,1H3,(H,17,18)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3615 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -2.40921	SlogP: 2.9225	Reactive groups: 1

Topological Properties
Globularity: 0.00839371	Sterimol/B1: 2.37424	Sterimol/B2: 2.37731	Sterimol/B3: 3.00495
Sterimol/B4: 4.88111	Sterimol/L: 20.2601

Surface and Volume Properties
Accessible surface: 539.694	Positive charged surface: 355.054	Negative charged surface: 184.64	Volume: 261.875
Hydrophobic surface: 399.162	Hydrophilic surface: 140.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02300181
NCID-ZINC01663864