MMsINC Database Search


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MMsINC code: MMs01782204

Type: Neutral
Formula: C₂₂H₂₂O₄

SMILES:

O1c2c(ccc(OC(C(=O)C)C)c2C)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C22H22O4/c1-13-18-10-11-20(25-16(4)15(3)23)14(2)21(18)26-22(24)19(13)12-17-8-6-5-7-9-17/h5-11,16H,12H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.758 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -5.81713	SlogP: 4.28649	Reactive groups: 0

Topological Properties
Globularity: 0.0920427	Sterimol/B1: 2.11211	Sterimol/B2: 2.47658	Sterimol/B3: 5.78956
Sterimol/B4: 7.06422	Sterimol/L: 17.267

Surface and Volume Properties
Accessible surface: 605.633	Positive charged surface: 354.302	Negative charged surface: 251.331	Volume: 344.375
Hydrophobic surface: 508.659	Hydrophilic surface: 96.974

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.