MMsINC Database Search


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MMsINC code: MMs02360879

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(CC(=O)C)c1cc(ccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3772 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.76311	SlogP: 2.21677	Reactive groups: 1

Topological Properties
Globularity: 0.0382882	Sterimol/B1: 2.12958	Sterimol/B2: 2.79847	Sterimol/B3: 3.47727
Sterimol/B4: 5.70779	Sterimol/L: 13.8411

Surface and Volume Properties
Accessible surface: 420.126	Positive charged surface: 260.533	Negative charged surface: 159.593	Volume: 189
Hydrophobic surface: 345.589	Hydrophilic surface: 74.537

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.