MMsINC Database Search


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MMsINC code: MMs00023873

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

OCc1cc(C)c(cc1CO)C

InChI:

InChI=1/C10H14O2/c1-7-3-9(5-11)10(6-12)4-8(7)2/h3-4,11-12H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6544 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -1.87476	SlogP: 1.82084	Reactive groups: 0

Topological Properties
Globularity: 0.0439671	Sterimol/B1: 2.38119	Sterimol/B2: 2.51228	Sterimol/B3: 3.26058
Sterimol/B4: 6.14954	Sterimol/L: 9.30769

Surface and Volume Properties
Accessible surface: 374.499	Positive charged surface: 257.249	Negative charged surface: 117.25	Volume: 174.125
Hydrophobic surface: 263.447	Hydrophilic surface: 111.052

Pharmacophoric Properties
Hydrogen bond donors: 2	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.