MMsINC Database Search


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MMsINC code: MMs02858896

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

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

InChI:

InChI=1/C10H12O2/c1-7-6-9(8(2)11)4-5-10(7)12-3/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1304 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.908	SlogP: 2.20622	Reactive groups: 0

Topological Properties
Globularity: 0.0293237	Sterimol/B1: 2.06711	Sterimol/B2: 2.33191	Sterimol/B3: 2.51174
Sterimol/B4: 6.6712	Sterimol/L: 12.0845

Surface and Volume Properties
Accessible surface: 367.611	Positive charged surface: 245.087	Negative charged surface: 122.524	Volume: 171.125
Hydrophobic surface: 323.893	Hydrophilic surface: 43.718

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.