MMsINC Database Search


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MMsINC code: MMs00737370

Type: Neutral
Formula: C₁₉H₃₁NO₃

SMILES:

O(C)c1c(OC)cc(NCCCCCCC=C(C)C)cc1OC

InChI:

InChI=1/C19H31NO3/c1-15(2)11-9-7-6-8-10-12-20-16-13-17(21-3)19(23-5)18(14-16)22-4/h11,13-14,20H,6-10,12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.989 kcal/mol

Physical Properties
Molecular Weight: 321.461 g/mol	logS: -4.74576	SlogP: 5.041	Reactive groups: 0

Topological Properties
Globularity: 0.0244136	Sterimol/B1: 2.13547	Sterimol/B2: 4.21799	Sterimol/B3: 4.27216
Sterimol/B4: 6.96586	Sterimol/L: 21.1794

Surface and Volume Properties
Accessible surface: 678.869	Positive charged surface: 564.742	Negative charged surface: 114.127	Volume: 353.5
Hydrophobic surface: 625.725	Hydrophilic surface: 53.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.