MMsINC Database Search


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MMsINC code: MMs03027321

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

Oc1c(cccc1CC)C(C)(C)C

InChI:

InChI=1/C12H18O/c1-5-9-7-6-8-10(11(9)13)12(2,3)4/h6-8,13H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2477 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -3.40475	SlogP: 3.25207	Reactive groups: 0

Topological Properties
Globularity: 0.156325	Sterimol/B1: 2.56859	Sterimol/B2: 2.8719	Sterimol/B3: 4.33154
Sterimol/B4: 5.92211	Sterimol/L: 11.4737

Surface and Volume Properties
Accessible surface: 394.441	Positive charged surface: 263.18	Negative charged surface: 131.262	Volume: 202.375
Hydrophobic surface: 302.974	Hydrophilic surface: 91.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.