MMsINC Database Search


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MMsINC code: MMs02863080

Type: Neutral
Formula: C₁₄H₂₀O

SMILES:

O=CCC(C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C14H20O/c1-11(9-10-15)12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9579 kcal/mol

Physical Properties
Molecular Weight: 204.313 g/mol	logS: -3.86918	SlogP: 3.6766	Reactive groups: 1

Topological Properties
Globularity: 0.120611	Sterimol/B1: 2.41415	Sterimol/B2: 3.14739	Sterimol/B3: 4.3138
Sterimol/B4: 5.09997	Sterimol/L: 13.3579

Surface and Volume Properties
Accessible surface: 448.489	Positive charged surface: 288.924	Negative charged surface: 159.565	Volume: 229.125
Hydrophobic surface: 314.924	Hydrophilic surface: 133.565

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.