MMsINC Database Search


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MMsINC code: MMs02113448

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

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

InChI:

InChI=1/C11H14O2/c1-8-5-4-6-11(7-8)13-10(3)9(2)12/h4-7,10H,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8201 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.5751	SlogP: 2.35132	Reactive groups: 0

Topological Properties
Globularity: 0.0951617	Sterimol/B1: 2.09375	Sterimol/B2: 3.10729	Sterimol/B3: 3.92703
Sterimol/B4: 6.55449	Sterimol/L: 12.2169

Surface and Volume Properties
Accessible surface: 402.492	Positive charged surface: 240.387	Negative charged surface: 162.105	Volume: 187.875
Hydrophobic surface: 338.278	Hydrophilic surface: 64.214

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.