MMsINC Database Search


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MMsINC code: MMs02433353

Type: Neutral
Formula: C₁₁H₂₀O

SMILES:

OC1(CCC(=CC1)C(C)(C)C)C

InChI:

InChI=1/C11H20O/c1-10(2,3)9-5-7-11(4,12)8-6-9/h5,12H,6-8H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0601 kcal/mol

Physical Properties
Molecular Weight: 168.28 g/mol	logS: -2.21154	SlogP: 2.8938	Reactive groups: 0

Topological Properties
Globularity: 0.182929	Sterimol/B1: 3.40495	Sterimol/B2: 3.59933	Sterimol/B3: 3.62766
Sterimol/B4: 3.79269	Sterimol/L: 10.9084

Surface and Volume Properties
Accessible surface: 385.389	Positive charged surface: 280.827	Negative charged surface: 104.562	Volume: 195.25
Hydrophobic surface: 273.156	Hydrophilic surface: 112.233

Pharmacophoric Properties
Hydrogen bond donors: 1	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.