MMsINC Database Search


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MMsINC code: MMs02596386

Type: Neutral
Formula: C₂₁H₂₀O

SMILES:

O(CCc1ccccc1)c1ccc(cc1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8957 kcal/mol

Physical Properties
Molecular Weight: 288.39 g/mol	logS: -6.16493	SlogP: 5.28349	Reactive groups: 0

Topological Properties
Globularity: 0.0272003	Sterimol/B1: 3.03306	Sterimol/B2: 3.61549	Sterimol/B3: 3.62034
Sterimol/B4: 6.00648	Sterimol/L: 19.1444

Surface and Volume Properties
Accessible surface: 584.221	Positive charged surface: 319.009	Negative charged surface: 254.591	Volume: 309.75
Hydrophobic surface: 578.096	Hydrophilic surface: 6.125

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

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Ions/Tautomers related molecules: no related molecules available.