MMsINC Database Search


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MMsINC code: MMs03416054

Type: Neutral
Formula: C₁₉H₂₉NO₃

SMILES:

O(C)c1cc(OC)ccc1\C=C/C(=O)NCC(CCCC)CC

InChI:

InChI=1/C19H29NO3/c1-5-7-8-15(6-2)14-20-19(21)12-10-16-9-11-17(22-3)13-18(16)23-4/h9-13,15H,5-8,14H2,1-4H3,(H,20,21)/b12-10-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0239 kcal/mol

Physical Properties
Molecular Weight: 319.445 g/mol	logS: -4.92922	SlogP: 4.0496	Reactive groups: 0

Topological Properties
Globularity: 0.0571593	Sterimol/B1: 2.66013	Sterimol/B2: 3.29863	Sterimol/B3: 3.81883
Sterimol/B4: 9.08403	Sterimol/L: 15.689

Surface and Volume Properties
Accessible surface: 649.553	Positive charged surface: 502.86	Negative charged surface: 146.693	Volume: 340.75
Hydrophobic surface: 563.148	Hydrophilic surface: 86.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.