MMsINC Database Search


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MMsINC code: MMs02511827

Type: Neutral
Formula: C₁₉H₃₂O₃

SMILES:

O=C/1CCCCCCCCCCC(C\C\1=C\C)C(OCC)=O

InChI:

InChI=1/C19H32O3/c1-3-16-15-17(19(21)22-4-2)13-11-9-7-5-6-8-10-12-14-18(16)20/h3,17H,4-15H2,1-2H3/b16-3+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=220.475 kcal/mol

Physical Properties
Molecular Weight: 308.462 g/mol	logS: -5.17273	SlogP: 4.9858	Reactive groups: 1

Topological Properties
Globularity: 0.458222	Sterimol/B1: 2.56025	Sterimol/B2: 5.07677	Sterimol/B3: 5.9482
Sterimol/B4: 7.2215	Sterimol/L: 11.0606

Surface and Volume Properties
Accessible surface: 492.272	Positive charged surface: 354.668	Negative charged surface: 137.604	Volume: 327.625
Hydrophobic surface: 426.314	Hydrophilic surface: 65.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.