MMsINC Database Search


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MMsINC code: MMs02656383

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(C)c1cc(C)c(C=O)c(c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8757 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.38921	SlogP: 2.12454	Reactive groups: 1

Topological Properties
Globularity: 0.0364207	Sterimol/B1: 2.4709	Sterimol/B2: 2.49337	Sterimol/B3: 2.50469
Sterimol/B4: 6.48401	Sterimol/L: 11.3021

Surface and Volume Properties
Accessible surface: 360.701	Positive charged surface: 252.368	Negative charged surface: 108.332	Volume: 170.875
Hydrophobic surface: 303.416	Hydrophilic surface: 57.285

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.