MMsINC Database Search


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

MMsINC code: MMs03305742

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C(=O)C(O)c1ccccc1)CCC

InChI:

InChI=1/C11H14O3/c1-2-8-14-11(13)10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2353 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.09305	SlogP: 1.7687	Reactive groups: 0

Topological Properties
Globularity: 0.125349	Sterimol/B1: 3.26939	Sterimol/B2: 3.34436	Sterimol/B3: 4.07789
Sterimol/B4: 5.37218	Sterimol/L: 12.1686

Surface and Volume Properties
Accessible surface: 425.173	Positive charged surface: 267.496	Negative charged surface: 157.677	Volume: 197.25
Hydrophobic surface: 328.965	Hydrophilic surface: 96.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.