MMsINC Database Search


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MMsINC code: MMs02331774

Type: Neutral
Formula: C₁₄H₂₀O

SMILES:

OC1(CCCCCC1)Cc1ccccc1

InChI:

InChI=1/C14H20O/c15-14(10-6-1-2-7-11-14)12-13-8-4-3-5-9-13/h3-5,8-9,15H,1-2,6-7,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6618 kcal/mol

Physical Properties
Molecular Weight: 204.313 g/mol	logS: -3.20373	SlogP: 3.31437	Reactive groups: 0

Topological Properties
Globularity: 0.185202	Sterimol/B1: 3.30205	Sterimol/B2: 3.58049	Sterimol/B3: 3.96628
Sterimol/B4: 4.51422	Sterimol/L: 12.466

Surface and Volume Properties
Accessible surface: 413.354	Positive charged surface: 283.338	Negative charged surface: 130.016	Volume: 222.5
Hydrophobic surface: 400.204	Hydrophilic surface: 13.15

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

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.