MMsINC Database Search


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MMsINC code: MMs00024489

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

O1CCc2cc(ccc12)C(=O)C

InChI:

InChI=1/C10H10O2/c1-7(11)8-2-3-10-9(6-8)4-5-12-10/h2-3,6H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4631 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -1.9314	SlogP: 1.82407	Reactive groups: 0

Topological Properties
Globularity: 0.0324061	Sterimol/B1: 2.67521	Sterimol/B2: 2.70949	Sterimol/B3: 3.80025
Sterimol/B4: 4.35268	Sterimol/L: 11.9351

Surface and Volume Properties
Accessible surface: 354.182	Positive charged surface: 224.636	Negative charged surface: 129.547	Volume: 161.375
Hydrophobic surface: 298.5	Hydrophilic surface: 55.682

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.