MMsINC Database Search


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MMsINC code: MMs02176310

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C(=O)C(C)(C)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3247 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.23162	SlogP: 2.1372	Reactive groups: 0

Topological Properties
Globularity: 0.202703	Sterimol/B1: 2.17968	Sterimol/B2: 3.0113	Sterimol/B3: 4.1233
Sterimol/B4: 6.02383	Sterimol/L: 12.176

Surface and Volume Properties
Accessible surface: 391.992	Positive charged surface: 264.255	Negative charged surface: 127.738	Volume: 187.75
Hydrophobic surface: 336.199	Hydrophilic surface: 55.793

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

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Ions/Tautomers related molecules: no related molecules available.