MMsINC Database Search


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MMsINC code: MMs03520211

Type: Neutral
Formula: C₂₁H₁₆O

SMILES:

OC1(CC=Cc2c1cc1c3c4c(ccc23)cccc4cc1)C

InChI:

InChI=1/C21H16O/c1-21(22)11-3-6-16-17-10-9-14-5-2-4-13-7-8-15(12-18(16)21)20(17)19(13)14/h2-10,12,22H,11H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.541 kcal/mol

Physical Properties
Molecular Weight: 284.358 g/mol	logS: -7.07839	SlogP: 5.5199	Reactive groups: 0

Topological Properties
Globularity: 0.0269827	Sterimol/B1: 2.77257	Sterimol/B2: 3.26686	Sterimol/B3: 3.72005
Sterimol/B4: 6.60075	Sterimol/L: 14.2035

Surface and Volume Properties
Accessible surface: 497.717	Positive charged surface: 262.886	Negative charged surface: 197.261	Volume: 282.125
Hydrophobic surface: 428.656	Hydrophilic surface: 69.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.