MMsINC Database Search


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MMsINC code: MMs03917619

Type: Neutral
Formula: C₁₅H₂₀O

SMILES:

O=C1CCCCCc2ccc(CCC1)cc2

InChI:

InChI=1/C15H20O/c16-15-7-3-1-2-5-13-9-11-14(12-10-13)6-4-8-15/h9-12H,1-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.584 kcal/mol

Physical Properties
Molecular Weight: 216.324 g/mol	logS: -3.75985	SlogP: 3.69484	Reactive groups: 0

Topological Properties
Globularity: 0.230534	Sterimol/B1: 2.12994	Sterimol/B2: 2.43062	Sterimol/B3: 4.85621
Sterimol/B4: 6.11542	Sterimol/L: 11.3485

Surface and Volume Properties
Accessible surface: 400.729	Positive charged surface: 282.162	Negative charged surface: 118.567	Volume: 228
Hydrophobic surface: 377.5	Hydrophilic surface: 23.229

Pharmacophoric Properties
Hydrogen bond donors: 0	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.