MMsINC Database Search


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

MMsINC code: MMs02379431

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O(C(=O)C)C1CCc2c1cccc2

InChI:

InChI=1/C11H12O2/c1-8(12)13-11-7-6-9-4-2-3-5-10(9)11/h2-5,11H,6-7H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1363 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.15961	SlogP: 2.33247	Reactive groups: 0

Topological Properties
Globularity: 0.0719257	Sterimol/B1: 2.3342	Sterimol/B2: 3.61703	Sterimol/B3: 4.32295
Sterimol/B4: 5.10067	Sterimol/L: 11.3969

Surface and Volume Properties
Accessible surface: 386.649	Positive charged surface: 233.114	Negative charged surface: 153.534	Volume: 180
Hydrophobic surface: 350.71	Hydrophilic surface: 35.939

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