MMsINC Database Search


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MMsINC code: MMs03540915

Type: Neutral
Formula: C₂₂H₂₀O

SMILES:

OC1CCCCC1c1c2c3c4c(cc2)cccc4ccc3cc1

InChI:

InChI=1/C22H20O/c23-20-7-2-1-6-18(20)17-12-10-16-9-8-14-4-3-5-15-11-13-19(17)22(16)21(14)15/h3-5,8-13,18,20,23H,1-2,6-7H2/t18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.423 kcal/mol

Physical Properties
Molecular Weight: 300.401 g/mol	logS: -7.44644	SlogP: 5.6025	Reactive groups: 0

Topological Properties
Globularity: 0.0622007	Sterimol/B1: 3.37807	Sterimol/B2: 3.46181	Sterimol/B3: 3.80848
Sterimol/B4: 6.76981	Sterimol/L: 15.272

Surface and Volume Properties
Accessible surface: 526.221	Positive charged surface: 315.132	Negative charged surface: 178.929	Volume: 307
Hydrophobic surface: 496.31	Hydrophilic surface: 29.911

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.