MMsINC Database Search


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MMsINC code: MMs03484370

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(C(CC)c1ccccc1)C=O

InChI:

InChI=1/C10H12O2/c1-2-10(12-8-11)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4137 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.19187	SlogP: 2.4062	Reactive groups: 0

Topological Properties
Globularity: 0.154994	Sterimol/B1: 2.39592	Sterimol/B2: 2.57248	Sterimol/B3: 3.82819
Sterimol/B4: 5.22222	Sterimol/L: 10.8999

Surface and Volume Properties
Accessible surface: 367.393	Positive charged surface: 217.656	Negative charged surface: 149.738	Volume: 172.25
Hydrophobic surface: 278.558	Hydrophilic surface: 88.835

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.