MMsINC Database Search


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MMsINC code: MMs01478692

Type: Neutral
Formula: C₂₂H₂₂O₄

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COc1ccc(cc1)C(=O)C

InChI:

InChI=1/C22H22O4/c1-13(2)19-11-20-17(10-22(24)26-21(20)9-14(19)3)12-25-18-7-5-16(6-8-18)15(4)23/h5-11,13H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.25 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -6.91586	SlogP: 4.70242	Reactive groups: 0

Topological Properties
Globularity: 0.0272697	Sterimol/B1: 3.5602	Sterimol/B2: 3.66134	Sterimol/B3: 4.91914
Sterimol/B4: 7.36352	Sterimol/L: 17.5788

Surface and Volume Properties
Accessible surface: 619.693	Positive charged surface: 350.749	Negative charged surface: 268.944	Volume: 344.375
Hydrophobic surface: 466.875	Hydrophilic surface: 152.818

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.