MMsINC Database Search


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

MMsINC code: MMs02369668

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C)c1ccc(cc1)C(C(=O)C)C

InChI:

InChI=1/C11H14O2/c1-8(9(2)12)10-4-6-11(13-3)7-5-10/h4-8H,1-3H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1663 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.01077	SlogP: 2.3877	Reactive groups: 0

Topological Properties
Globularity: 0.125752	Sterimol/B1: 2.29411	Sterimol/B2: 2.84208	Sterimol/B3: 4.53101
Sterimol/B4: 5.48754	Sterimol/L: 12.9424

Surface and Volume Properties
Accessible surface: 397.412	Positive charged surface: 268.914	Negative charged surface: 128.498	Volume: 188.75
Hydrophobic surface: 340.195	Hydrophilic surface: 57.217

Pharmacophoric Properties
Hydrogen bond donors: 0	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.