MMsINC Database Search


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MMsINC code: MMs02436257

Type: Neutral
Formula: C₂₂H₂₂O₂

SMILES:

O(CC)c1c2c(cccc2)c(cc1)C(C)c1ccccc1C(=O)C

InChI:

InChI=1/C22H22O2/c1-4-24-22-14-13-18(20-11-7-8-12-21(20)22)15(2)17-9-5-6-10-19(17)16(3)23/h5-15H,4H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.911 kcal/mol

Physical Properties
Molecular Weight: 318.416 g/mol	logS: -6.58422	SlogP: 5.5929	Reactive groups: 0

Topological Properties
Globularity: 0.137497	Sterimol/B1: 2.76821	Sterimol/B2: 4.70575	Sterimol/B3: 5.77419
Sterimol/B4: 6.92857	Sterimol/L: 15.2255

Surface and Volume Properties
Accessible surface: 576.631	Positive charged surface: 350.346	Negative charged surface: 215.692	Volume: 330
Hydrophobic surface: 517.43	Hydrophilic surface: 59.201

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.