MMsINC Database Search


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MMsINC code: MMs02883107

Type: Neutral
Formula: C₂₂H₂₀O

SMILES:

O1c2c(cccc2)C(CC1c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H20O/c1-16-11-13-17(14-12-16)20-15-22(18-7-3-2-4-8-18)23-21-10-6-5-9-19(20)21/h2-14,20,22H,15H2,1H3/t20-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0247 kcal/mol

Physical Properties
Molecular Weight: 300.401 g/mol	logS: -5.70518	SlogP: 5.74622	Reactive groups: 0

Topological Properties
Globularity: 0.131095	Sterimol/B1: 2.55268	Sterimol/B2: 3.27026	Sterimol/B3: 4.76967
Sterimol/B4: 9.10424	Sterimol/L: 15.4168

Surface and Volume Properties
Accessible surface: 569.093	Positive charged surface: 333.733	Negative charged surface: 235.36	Volume: 316.375
Hydrophobic surface: 565.013	Hydrophilic surface: 4.0799999999999

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.