MMsINC Database Search


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MMsINC code: MMs02401298

Type: Neutral
Formula: C₁₁H₂₀O

SMILES:

OC1CCC(CC1CC(C)=C)C

InChI:

InChI=1/C11H20O/c1-8(2)6-10-7-9(3)4-5-11(10)12/h9-12H,1,4-7H2,2-3H3/t9-,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8884 kcal/mol

Physical Properties
Molecular Weight: 168.28 g/mol	logS: -2.58437	SlogP: 2.7497	Reactive groups: 0

Topological Properties
Globularity: 0.205146	Sterimol/B1: 2.4636	Sterimol/B2: 2.59783	Sterimol/B3: 4.35552
Sterimol/B4: 5.5051	Sterimol/L: 10.5528

Surface and Volume Properties
Accessible surface: 377.947	Positive charged surface: 272.788	Negative charged surface: 105.159	Volume: 193.5
Hydrophobic surface: 296.748	Hydrophilic surface: 81.199

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.