MMsINC Database Search


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MMsINC code: MMs03162360

Type: Neutral
Formula: C₂₂H₃₀O₃

SMILES:

O=C1C(CC(CCC(CCCC)CC)C)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C22H30O3/c1-4-6-9-16(5-2)13-12-15(3)14-19-20(23)17-10-7-8-11-18(17)21(24)22(19)25/h7-8,10-11,15-16,19H,4-6,9,12-14H2,1-3H3/t15-,16-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0194 kcal/mol

Physical Properties
Molecular Weight: 342.479 g/mol	logS: -8.226	SlogP: 5.2737	Reactive groups: 0

Topological Properties
Globularity: 0.122184	Sterimol/B1: 2.26897	Sterimol/B2: 4.22503	Sterimol/B3: 4.663
Sterimol/B4: 8.01974	Sterimol/L: 17.0037

Surface and Volume Properties
Accessible surface: 644.982	Positive charged surface: 399.762	Negative charged surface: 245.22	Volume: 362.125
Hydrophobic surface: 474.951	Hydrophilic surface: 170.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.