MMsINC Database Search


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MMsINC code: MMs03277484

Type: Neutral
Formula: C₁₉H₂₉NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)N(CCCC)CCCC

InChI:

InChI=1/C19H29NO3/c1-5-7-13-20(14-8-6-2)19(21)12-10-16-9-11-17(22-3)18(15-16)23-4/h9-12,15H,5-8,13-14H2,1-4H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3563 kcal/mol

Physical Properties
Molecular Weight: 319.445 g/mol	logS: -4.12	SlogP: 4.1458	Reactive groups: 0

Topological Properties
Globularity: 0.0622885	Sterimol/B1: 2.34457	Sterimol/B2: 2.44939	Sterimol/B3: 4.99305
Sterimol/B4: 10.0957	Sterimol/L: 17.8012

Surface and Volume Properties
Accessible surface: 649.65	Positive charged surface: 490.614	Negative charged surface: 159.036	Volume: 345.5
Hydrophobic surface: 561.328	Hydrophilic surface: 88.322

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

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Ions/Tautomers related molecules: no related molecules available.