MMsINC Database Search


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MMsINC code: MMs03399053

Type: Neutral
Formula: C₁₉H₃₄O₃

SMILES:

O1C(CCCCCCCC(OC)=O)C1C\C=C\CCCCC

InChI:

InChI=1/C19H34O3/c1-3-4-5-6-8-11-14-17-18(22-17)15-12-9-7-10-13-16-19(20)21-2/h8,11,17-18H,3-7,9-10,12-16H2,1-2H3/b11-8+/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1989 kcal/mol

Physical Properties
Molecular Weight: 310.478 g/mol	logS: -5.40596	SlogP: 5.1841	Reactive groups: 1

Topological Properties
Globularity: 0.0136029	Sterimol/B1: 2.16177	Sterimol/B2: 3.04034	Sterimol/B3: 3.22565
Sterimol/B4: 5.80738	Sterimol/L: 26.9302

Surface and Volume Properties
Accessible surface: 719.675	Positive charged surface: 572.396	Negative charged surface: 147.279	Volume: 356
Hydrophobic surface: 610.727	Hydrophilic surface: 108.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.