MMsINC Database Search


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MMsINC code: MMs01794574

Type: Neutral
Formula: C₂₂H₃₀O₅

SMILES:

O1c2c(ccc(OC(CC(C)C)C(OC)=O)c2)C(C)=C(CCC(C)C)C1=O

InChI:

InChI=1/C22H30O5/c1-13(2)7-9-18-15(5)17-10-8-16(12-19(17)27-21(18)23)26-20(11-14(3)4)22(24)25-6/h8,10,12-14,20H,7,9,11H2,1-6H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.27 kcal/mol

Physical Properties
Molecular Weight: 374.477 g/mol	logS: -7.1972	SlogP: 4.7818	Reactive groups: 0

Topological Properties
Globularity: 0.0507524	Sterimol/B1: 2.63435	Sterimol/B2: 4.16261	Sterimol/B3: 5.20928
Sterimol/B4: 6.92552	Sterimol/L: 18.4496

Surface and Volume Properties
Accessible surface: 672.995	Positive charged surface: 457.117	Negative charged surface: 215.879	Volume: 378.75
Hydrophobic surface: 512.901	Hydrophilic surface: 160.094

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.