MMsINC Database Search


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MMsINC code: MMs02326766

Type: Neutral
Formula: C₁₀H₁₈O

SMILES:

OC1CCCCC1CC(C)=C

InChI:

InChI=1/C10H18O/c1-8(2)7-9-5-3-4-6-10(9)11/h9-11H,1,3-7H2,2H3/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5139 kcal/mol

Physical Properties
Molecular Weight: 154.253 g/mol	logS: -2.06915	SlogP: 2.5037	Reactive groups: 0

Topological Properties
Globularity: 0.17754	Sterimol/B1: 2.35562	Sterimol/B2: 3.82028	Sterimol/B3: 4.27928
Sterimol/B4: 4.74188	Sterimol/L: 10.6389

Surface and Volume Properties
Accessible surface: 371.412	Positive charged surface: 269.56	Negative charged surface: 101.852	Volume: 177.75
Hydrophobic surface: 297.641	Hydrophilic surface: 73.771

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

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.