MMsINC Database Search


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MMsINC code: MMs02218261

Type: Neutral
Formula: C₂₁H₁₈O

SMILES:

O1c2c(cccc2)C(CC1c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18O/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)22-20-14-8-7-13-18(19)20/h1-14,19,21H,15H2/t19-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5827 kcal/mol

Physical Properties
Molecular Weight: 286.374 g/mol	logS: -5.23126	SlogP: 5.4378	Reactive groups: 0

Topological Properties
Globularity: 0.151359	Sterimol/B1: 2.33725	Sterimol/B2: 3.2534	Sterimol/B3: 4.63946
Sterimol/B4: 9.34589	Sterimol/L: 13.4694

Surface and Volume Properties
Accessible surface: 530.37	Positive charged surface: 302.365	Negative charged surface: 228.005	Volume: 296.875
Hydrophobic surface: 525.523	Hydrophilic surface: 4.847

Pharmacophoric Properties
Hydrogen bond donors: 0	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.