MMsINC Database Search


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MMsINC code: MMs00465745

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

O(C(O)C)c1ccc(cc1C)C

InChI:

InChI=1/C10H14O2/c1-7-4-5-10(8(2)6-7)12-9(3)11/h4-6,9,11H,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5921 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -2.07505	SlogP: 2.02054	Reactive groups: 0

Topological Properties
Globularity: 0.0434305	Sterimol/B1: 2.56971	Sterimol/B2: 2.88795	Sterimol/B3: 3.14878
Sterimol/B4: 5.52666	Sterimol/L: 12.08

Surface and Volume Properties
Accessible surface: 391.649	Positive charged surface: 257.379	Negative charged surface: 134.271	Volume: 177
Hydrophobic surface: 326.33	Hydrophilic surface: 65.319

Pharmacophoric Properties
Hydrogen bond donors: 1	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.