MMsINC Database Search


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MMsINC code: MMs03000303

Type: Neutral
Formula: C₁₄H₂₀O

SMILES:

OC1CCCCCc2ccc(CC1)cc2

InChI:

InChI=1/C14H20O/c15-14-5-3-1-2-4-12-6-8-13(9-7-12)10-11-14/h6-9,14-15H,1-5,10-11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.545 kcal/mol

Physical Properties
Molecular Weight: 204.313 g/mol	logS: -3.35044	SlogP: 3.09654	Reactive groups: 0

Topological Properties
Globularity: 0.314002	Sterimol/B1: 2.28926	Sterimol/B2: 2.42619	Sterimol/B3: 4.84047
Sterimol/B4: 5.76814	Sterimol/L: 10.3443

Surface and Volume Properties
Accessible surface: 387.393	Positive charged surface: 289.01	Negative charged surface: 98.3829	Volume: 220.25
Hydrophobic surface: 362.981	Hydrophilic surface: 24.412

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.