MMsINC Database Search


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MMsINC code: MMs00340934

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

O(C)c1c(cccc1C)C=O

InChI:

InChI=1/C9H10O2/c1-7-4-3-5-8(6-10)9(7)11-2/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0981 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.60184	SlogP: 1.81612	Reactive groups: 1

Topological Properties
Globularity: 0.084227	Sterimol/B1: 2.19789	Sterimol/B2: 2.87001	Sterimol/B3: 3.03338
Sterimol/B4: 5.77273	Sterimol/L: 8.64117

Surface and Volume Properties
Accessible surface: 337.885	Positive charged surface: 221.442	Negative charged surface: 116.444	Volume: 154.75
Hydrophobic surface: 273.502	Hydrophilic surface: 64.383

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.