MMsINC Database Search


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MMsINC code: MMs00014749

Type: Neutral
Formula: C₂₀H₂₂O₂

SMILES:

Oc1ccc2c(CCCC2)c1-c1c2CCCCc2ccc1O

InChI:

InChI=1/C20H22O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h9-12,21-22H,1-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.58 kcal/mol

Physical Properties
Molecular Weight: 294.394 g/mol	logS: -6.83984	SlogP: 4.52228	Reactive groups: 0

Topological Properties
Globularity: 0.31676	Sterimol/B1: 2.87011	Sterimol/B2: 3.88977	Sterimol/B3: 4.89633
Sterimol/B4: 5.95411	Sterimol/L: 12.4863

Surface and Volume Properties
Accessible surface: 515.719	Positive charged surface: 357.462	Negative charged surface: 158.258	Volume: 297.5
Hydrophobic surface: 441.297	Hydrophilic surface: 74.422

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.