MMsINC Database Search


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MMsINC code: MMs02181706

Type: Neutral
Formula: C₂₁H₁₆O

SMILES:

O(C1C=C(c2c1cccc2)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H16O/c1-3-9-16(10-4-1)20-15-21(19-14-8-7-13-18(19)20)22-17-11-5-2-6-12-17/h1-15,21H/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9403 kcal/mol

Physical Properties
Molecular Weight: 284.358 g/mol	logS: -5.60887	SlogP: 5.16479	Reactive groups: 0

Topological Properties
Globularity: 0.0908655	Sterimol/B1: 2.26925	Sterimol/B2: 3.389	Sterimol/B3: 3.81502
Sterimol/B4: 9.27554	Sterimol/L: 14.6533

Surface and Volume Properties
Accessible surface: 550.808	Positive charged surface: 303.304	Negative charged surface: 247.504	Volume: 296.75
Hydrophobic surface: 537.149	Hydrophilic surface: 13.659

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.