MMsINC Database Search


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MMsINC code: MMs02371888

Type: Neutral
Formula: C₂₁H₂₀O

SMILES:

O=C1CCCc2c1cc1CC3(Cc1c2)Cc1c(C3)cccc1

InChI:

InChI=1/C21H20O/c22-20-7-3-6-14-8-17-12-21(13-18(17)9-19(14)20)10-15-4-1-2-5-16(15)11-21/h1-2,4-5,8-9H,3,6-7,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4131 kcal/mol

Physical Properties
Molecular Weight: 288.39 g/mol	logS: -6.02108	SlogP: 4.08925	Reactive groups: 0

Topological Properties
Globularity: 0.0735007	Sterimol/B1: 2.8862	Sterimol/B2: 3.17167	Sterimol/B3: 4.55693
Sterimol/B4: 5.13499	Sterimol/L: 16.7218

Surface and Volume Properties
Accessible surface: 535.125	Positive charged surface: 341.9	Negative charged surface: 193.225	Volume: 296.875
Hydrophobic surface: 495.887	Hydrophilic surface: 39.238

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.