MMsINC Database Search


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MMsINC code: MMs03547226

Type: Neutral
Formula: C₂₀H₂₀O

SMILES:

OC1CCCCC1c1c2c(cc3c1cccc3)cccc2

InChI:

InChI=1/C20H20O/c21-19-12-6-5-11-18(19)20-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)20/h1-4,7-10,13,18-19,21H,5-6,11-12H2/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.931 kcal/mol

Physical Properties
Molecular Weight: 276.379 g/mol	logS: -6.11706	SlogP: 5.0115	Reactive groups: 0

Topological Properties
Globularity: 0.145622	Sterimol/B1: 2.56152	Sterimol/B2: 3.76404	Sterimol/B3: 4.45345
Sterimol/B4: 9.68621	Sterimol/L: 12.8474

Surface and Volume Properties
Accessible surface: 483.936	Positive charged surface: 300.599	Negative charged surface: 169.704	Volume: 285.375
Hydrophobic surface: 445.348	Hydrophilic surface: 38.588

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: 1

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Ions/Tautomers related molecules: no related molecules available.