MMsINC Database Search


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

MMsINC code: MMs00108734

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O1c2c(C(=CC1=O)C)c(O)cc(c2)CCC

InChI:

InChI=1/C13H14O3/c1-3-4-9-6-10(14)13-8(2)5-12(15)16-11(13)7-9/h5-7,14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2037 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -4.24381	SlogP: 2.66697	Reactive groups: 0

Topological Properties
Globularity: 0.0428886	Sterimol/B1: 2.44614	Sterimol/B2: 3.21161	Sterimol/B3: 4.23699
Sterimol/B4: 5.16874	Sterimol/L: 13.2214

Surface and Volume Properties
Accessible surface: 431.841	Positive charged surface: 269.874	Negative charged surface: 161.967	Volume: 212.125
Hydrophobic surface: 309.031	Hydrophilic surface: 122.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.