MMsINC Database Search


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MMsINC code: MMs01110821

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O1CC(CC1=O)Cc1ccccc1

InChI:

InChI=1/C11H12O2/c12-11-7-10(8-13-11)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5816 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -1.93517	SlogP: 1.79217	Reactive groups: 0

Topological Properties
Globularity: 0.0934784	Sterimol/B1: 2.61754	Sterimol/B2: 3.48188	Sterimol/B3: 3.49542
Sterimol/B4: 4.03483	Sterimol/L: 12.6754

Surface and Volume Properties
Accessible surface: 373.357	Positive charged surface: 223.437	Negative charged surface: 149.92	Volume: 177.5
Hydrophobic surface: 298.74	Hydrophilic surface: 74.617

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

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Ions/Tautomers related molecules: no related molecules available.