MMsINC Database Search


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MMsINC code: MMs03522693

Type: Neutral
Formula: C₂₁H₂₀O

SMILES:

Oc1cc(C)c(cc1Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H20O/c1-16-12-21(22)20(14-18-10-6-3-7-11-18)15-19(16)13-17-8-4-2-5-9-17/h2-12,15,22H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0472 kcal/mol

Physical Properties
Molecular Weight: 288.39 g/mol	logS: -5.41616	SlogP: 4.88216	Reactive groups: 0

Topological Properties
Globularity: 0.164723	Sterimol/B1: 2.50198	Sterimol/B2: 2.85871	Sterimol/B3: 4.71063
Sterimol/B4: 7.90266	Sterimol/L: 12.9574

Surface and Volume Properties
Accessible surface: 543.532	Positive charged surface: 326.256	Negative charged surface: 217.276	Volume: 307.375
Hydrophobic surface: 508.854	Hydrophilic surface: 34.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.