MMsINC Database Search


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MMsINC code: MMs02917550

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C(C)C)c1ccccc1C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2083 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.40195	SlogP: 2.6764	Reactive groups: 0

Topological Properties
Globularity: 0.0843725	Sterimol/B1: 2.21154	Sterimol/B2: 4.2811	Sterimol/B3: 4.64989
Sterimol/B4: 4.79339	Sterimol/L: 10.9043

Surface and Volume Properties
Accessible surface: 394.882	Positive charged surface: 251.324	Negative charged surface: 143.558	Volume: 189
Hydrophobic surface: 319.491	Hydrophilic surface: 75.391

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.