MMsINC Database Search


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MMsINC code: MMs03831746

Type: Neutral
Formula: C₂₁H₃₆O₄

SMILES:

O=C1CCC(\C=C/C(O)CCCCC)C1CCCCCCC(OC)=O

InChI:

InChI=1/C21H36O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h13,15,17-19,22H,3-12,14,16H2,1-2H3/b15-13-/t17-,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.184 kcal/mol

Physical Properties
Molecular Weight: 352.515 g/mol	logS: -4.28459	SlogP: 4.5927	Reactive groups: 1

Topological Properties
Globularity: 0.0502523	Sterimol/B1: 2.08451	Sterimol/B2: 3.01263	Sterimol/B3: 5.37527
Sterimol/B4: 9.80766	Sterimol/L: 22.8015

Surface and Volume Properties
Accessible surface: 728.043	Positive charged surface: 566.414	Negative charged surface: 161.629	Volume: 382.625
Hydrophobic surface: 575.637	Hydrophilic surface: 152.406

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

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Ions/Tautomers related molecules: no related molecules available.