MMsINC Database Search


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MMsINC code: MMs03273915

Type: Neutral
Formula: C₁₆H₂₀O

SMILES:

OC(Cc1c2c(ccc1)cccc2)(CC)CC

InChI:

InChI=1/C16H20O/c1-3-16(17,4-2)12-14-10-7-9-13-8-5-6-11-15(13)14/h5-11,17H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.835 kcal/mol

Physical Properties
Molecular Weight: 228.335 g/mol	logS: -4.15321	SlogP: 3.93337	Reactive groups: 0

Topological Properties
Globularity: 0.183181	Sterimol/B1: 2.3207	Sterimol/B2: 4.34746	Sterimol/B3: 5.08122
Sterimol/B4: 5.33361	Sterimol/L: 12.5734

Surface and Volume Properties
Accessible surface: 447.711	Positive charged surface: 275.093	Negative charged surface: 166.27	Volume: 247.375
Hydrophobic surface: 384.826	Hydrophilic surface: 62.885

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.