MMsINC Database Search


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MMsINC code: MMs02179822

Type: Neutral
Formula: C₁₁H₂₀O

SMILES:

OCC1C2CCC(C1)(C)C2(C)C

InChI:

InChI=1/C11H20O/c1-10(2)9-4-5-11(10,3)6-8(9)7-12/h8-9,12H,4-7H2,1-3H3/t8-,9+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6108 kcal/mol

Physical Properties
Molecular Weight: 168.28 g/mol	logS: -3.52121	SlogP: 2.4411	Reactive groups: 0

Topological Properties
Globularity: 0.445623	Sterimol/B1: 2.40961	Sterimol/B2: 2.99062	Sterimol/B3: 4.76712
Sterimol/B4: 5.62454	Sterimol/L: 10.3623

Surface and Volume Properties
Accessible surface: 365.319	Positive charged surface: 273.987	Negative charged surface: 91.3323	Volume: 190
Hydrophobic surface: 265.882	Hydrophilic surface: 99.437

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