MMsINC Database Search


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MMsINC code: MMs03692483

Type: Neutral
Formula: C₁₉H₃₂O₂

SMILES:

O(C(=O)CCCC\C=C\CCCCCCC1CCC=C1)C

InChI:

InChI=1/C19H32O2/c1-21-19(20)17-11-9-7-5-3-2-4-6-8-10-14-18-15-12-13-16-18/h3,5,12,15,18H,2,4,6-11,13-14,16-17H2,1H3/b5-3+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7856 kcal/mol

Physical Properties
Molecular Weight: 292.463 g/mol	logS: -6.13236	SlogP: 5.5828	Reactive groups: 1

Topological Properties
Globularity: 0.0253589	Sterimol/B1: 2.41282	Sterimol/B2: 3.02182	Sterimol/B3: 4.18122
Sterimol/B4: 7.11602	Sterimol/L: 23.2559

Surface and Volume Properties
Accessible surface: 677.612	Positive charged surface: 530.373	Negative charged surface: 147.239	Volume: 338.875
Hydrophobic surface: 580.381	Hydrophilic surface: 97.231

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

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Ions/Tautomers related molecules: no related molecules available.