MMsINC Database Search


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MMsINC code: MMs00011861

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(C(=O)c1ccccc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.409 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.29559	SlogP: 2.2534	Reactive groups: 0

Topological Properties
Globularity: 0.0180027	Sterimol/B1: 2.37504	Sterimol/B2: 2.37655	Sterimol/B3: 3.89184
Sterimol/B4: 3.9238	Sterimol/L: 13.5231

Surface and Volume Properties
Accessible surface: 391.462	Positive charged surface: 246.913	Negative charged surface: 144.549	Volume: 171.625
Hydrophobic surface: 329.433	Hydrophilic surface: 62.029

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