MMsINC Database Search


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MMsINC code: MMs02319844

Type: Neutral
Formula: C₁₄H₂₀O

SMILES:

OC1CCCCC1c1cc(ccc1C)C

InChI:

InChI=1/C14H20O/c1-10-7-8-11(2)13(9-10)12-5-3-4-6-14(12)15/h7-9,12,14-15H,3-6H2,1-2H3/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.369 kcal/mol

Physical Properties
Molecular Weight: 204.313 g/mol	logS: -3.30914	SlogP: 3.32194	Reactive groups: 0

Topological Properties
Globularity: 0.167434	Sterimol/B1: 2.18191	Sterimol/B2: 3.61553	Sterimol/B3: 3.63807
Sterimol/B4: 7.36227	Sterimol/L: 12.0277

Surface and Volume Properties
Accessible surface: 429.166	Positive charged surface: 307.401	Negative charged surface: 121.764	Volume: 225.625
Hydrophobic surface: 399.282	Hydrophilic surface: 29.884

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.