MMsINC Database Search


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MMsINC code: MMs02565623

Type: Neutral
Formula: C₂₂H₂₄O₃

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OCC)=C1c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H24O3/c1-6-24-21-19(23)17-12-7-14(2)13-18(17)25-20(21)15-8-10-16(11-9-15)22(3,4)5/h7-13H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.281 kcal/mol

Physical Properties
Molecular Weight: 336.431 g/mol	logS: -7.45561	SlogP: 5.27292	Reactive groups: 1

Topological Properties
Globularity: 0.0547831	Sterimol/B1: 2.19471	Sterimol/B2: 3.16746	Sterimol/B3: 4.0613
Sterimol/B4: 9.19974	Sterimol/L: 16.6949

Surface and Volume Properties
Accessible surface: 610.09	Positive charged surface: 394.498	Negative charged surface: 215.592	Volume: 344.75
Hydrophobic surface: 500.443	Hydrophilic surface: 109.647

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.