MMsINC Database Search


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MMsINC code: MMs03540782

Type: Neutral
Formula: C₂₀H₁₈O₂

SMILES:

OC1c2c3CCCCc3cc3c2c2c(cccc2cc3)C1O

InChI:

InChI=1/C20H18O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h3,5,7-10,19-22H,1-2,4,6H2/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.08 kcal/mol

Physical Properties
Molecular Weight: 290.362 g/mol	logS: -6.70776	SlogP: 4.14314	Reactive groups: 0

Topological Properties
Globularity: 0.0497621	Sterimol/B1: 2.8783	Sterimol/B2: 3.58292	Sterimol/B3: 4.74154
Sterimol/B4: 5.73159	Sterimol/L: 14.196

Surface and Volume Properties
Accessible surface: 490.207	Positive charged surface: 318.493	Negative charged surface: 152.36	Volume: 281.875
Hydrophobic surface: 421.348	Hydrophilic surface: 68.859

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.