MMsINC Database Search


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MMsINC code: MMs02493982

Type: Neutral
Formula: C₁₁H₁₈O₂

SMILES:

O(C)C12CCC(C=C1)C(C)(C)C2O

InChI:

InChI=1/C11H18O2/c1-10(2)8-4-6-11(13-3,7-5-8)9(10)12/h4,6,8-9,12H,5,7H2,1-3H3/t8-,9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.686 kcal/mol

Physical Properties
Molecular Weight: 182.263 g/mol	logS: -1.09947	SlogP: 1.7385	Reactive groups: 0

Topological Properties
Globularity: 0.336549	Sterimol/B1: 2.28065	Sterimol/B2: 3.43264	Sterimol/B3: 4.60106
Sterimol/B4: 5.56631	Sterimol/L: 10.3897

Surface and Volume Properties
Accessible surface: 367.867	Positive charged surface: 290.229	Negative charged surface: 77.6385	Volume: 191.625
Hydrophobic surface: 280.023	Hydrophilic surface: 87.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.