MMsINC Database Search


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MMsINC code: MMs00880958

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O1C(CCC1=O)(C)c1ccccc1

InChI:

InChI=1/C11H12O2/c1-11(8-7-10(12)13-11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3369 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.32635	SlogP: 2.5503	Reactive groups: 0

Topological Properties
Globularity: 0.190083	Sterimol/B1: 2.11346	Sterimol/B2: 3.138	Sterimol/B3: 4.19763
Sterimol/B4: 5.18629	Sterimol/L: 11.2613

Surface and Volume Properties
Accessible surface: 372.442	Positive charged surface: 210.183	Negative charged surface: 162.259	Volume: 178.5
Hydrophobic surface: 295.022	Hydrophilic surface: 77.42

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.