MMsINC Database Search


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MMsINC code: MMs02176273

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(Cc1ccccc1C)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8705 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.24789	SlogP: 2.32452	Reactive groups: 0

Topological Properties
Globularity: 0.0265995	Sterimol/B1: 1.969	Sterimol/B2: 2.37944	Sterimol/B3: 2.51208
Sterimol/B4: 6.83252	Sterimol/L: 12.0721

Surface and Volume Properties
Accessible surface: 383.568	Positive charged surface: 224.842	Negative charged surface: 158.726	Volume: 172.25
Hydrophobic surface: 337.328	Hydrophilic surface: 46.24

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.