MMsINC Database Search


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MMsINC code: MMs00462609

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4797 kcal/mol

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

Topological Properties
Globularity: 0.0242726	Sterimol/B1: 2.6632	Sterimol/B2: 2.98794	Sterimol/B3: 4.08293
Sterimol/B4: 8.62406	Sterimol/L: 25.0817

Surface and Volume Properties
Accessible surface: 737.977	Positive charged surface: 574.534	Negative charged surface: 163.443	Volume: 382.5
Hydrophobic surface: 591.375	Hydrophilic surface: 146.602

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.