MMsINC Database Search


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

MMsINC code: MMs02893838

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

Oc1ccc(cc1)C(OC(CC)C)=O

InChI:

InChI=1/C11H14O3/c1-3-8(2)14-11(13)9-4-6-10(12)7-5-9/h4-8,12H,3H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1769 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.26085	SlogP: 2.3475	Reactive groups: 0

Topological Properties
Globularity: 0.102389	Sterimol/B1: 2.3296	Sterimol/B2: 2.44395	Sterimol/B3: 4.55171
Sterimol/B4: 5.55385	Sterimol/L: 12.9373

Surface and Volume Properties
Accessible surface: 423.056	Positive charged surface: 267.235	Negative charged surface: 155.821	Volume: 196.875
Hydrophobic surface: 299.068	Hydrophilic surface: 123.988

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.