MMsINC Database Search


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MMsINC code: MMs00191931

Type: Neutral
Formula: C₂₂H₃₂O₄

SMILES:

O1C2=C(C(C3=C1CCCC3=O)CC(CCCC(O)(C)C)C)C(=O)CCC2

InChI:

InChI=1/C22H32O4/c1-14(7-6-12-22(2,3)25)13-15-20-16(23)8-4-10-18(20)26-19-11-5-9-17(24)21(15)19/h14-15,25H,4-13H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7158 kcal/mol

Physical Properties
Molecular Weight: 360.494 g/mol	logS: -4.80675	SlogP: 4.6144	Reactive groups: 1

Topological Properties
Globularity: 0.0861884	Sterimol/B1: 2.06267	Sterimol/B2: 4.24163	Sterimol/B3: 5.44818
Sterimol/B4: 7.32401	Sterimol/L: 17.3378

Surface and Volume Properties
Accessible surface: 636.406	Positive charged surface: 458.227	Negative charged surface: 178.179	Volume: 368.375
Hydrophobic surface: 505.962	Hydrophilic surface: 130.444

Pharmacophoric Properties
Hydrogen bond donors: 1	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.