MMsINC Database Search


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MMsINC code: MMs02216877

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

OC(=O)C(CC)(C)c1ccccc1

InChI:

InChI=1/C11H14O2/c1-3-11(2,10(12)13)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,12,13)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7564 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.33451	SlogP: 2.4389	Reactive groups: 0

Topological Properties
Globularity: 0.223972	Sterimol/B1: 3.05511	Sterimol/B2: 3.71597	Sterimol/B3: 4.32057
Sterimol/B4: 4.83005	Sterimol/L: 11.0033

Surface and Volume Properties
Accessible surface: 379.453	Positive charged surface: 220.285	Negative charged surface: 159.168	Volume: 183.5
Hydrophobic surface: 269.632	Hydrophilic surface: 109.821

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs02216878
NCID-ZINC00409734