MMsINC Database Search


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MMsINC code: MMs00605233

Type: Neutral
Formula: C₂₁H₂₂O₃

SMILES:

O1c2c(ccc(OC(C)c3ccccc3)c2C)C(=CC1=O)CCC

InChI:

InChI=1/C21H22O3/c1-4-8-17-13-20(22)24-21-14(2)19(12-11-18(17)21)23-15(3)16-9-6-5-7-10-16/h5-7,9-13,15H,4,8H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3349 kcal/mol

Physical Properties
Molecular Weight: 322.404 g/mol	logS: -6.4378	SlogP: 5.33302	Reactive groups: 0

Topological Properties
Globularity: 0.0614035	Sterimol/B1: 2.08876	Sterimol/B2: 2.79466	Sterimol/B3: 4.5795
Sterimol/B4: 8.44388	Sterimol/L: 16.8853

Surface and Volume Properties
Accessible surface: 594.492	Positive charged surface: 360.67	Negative charged surface: 233.822	Volume: 326.125
Hydrophobic surface: 492.414	Hydrophilic surface: 102.078

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.