MMsINC Database Search


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MMsINC code: MMs03831744

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)=39.793 kcal/mol

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

Topological Properties
Globularity: 0.0458184	Sterimol/B1: 2.3277	Sterimol/B2: 2.59458	Sterimol/B3: 4.34562
Sterimol/B4: 12.7844	Sterimol/L: 18.6609

Surface and Volume Properties
Accessible surface: 726.654	Positive charged surface: 568.4	Negative charged surface: 158.255	Volume: 380.625
Hydrophobic surface: 584.657	Hydrophilic surface: 141.997

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.