MMsINC Database Search


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

MMsINC code: MMs00006381

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C(=O)Cc1ccc(cc1)C)CC

InChI:

InChI=1/C11H14O2/c1-3-13-11(12)8-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6095 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.62921	SlogP: 2.10059	Reactive groups: 1

Topological Properties
Globularity: 0.0682202	Sterimol/B1: 2.55106	Sterimol/B2: 3.61684	Sterimol/B3: 3.62164
Sterimol/B4: 3.70969	Sterimol/L: 14.3647

Surface and Volume Properties
Accessible surface: 419.629	Positive charged surface: 281.872	Negative charged surface: 137.757	Volume: 191
Hydrophobic surface: 360.276	Hydrophilic surface: 59.353

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.