MMsINC Database Search


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MMsINC code: MMs03424009

Type: Neutral
Formula: C₁₉H₂₉NO₃

SMILES:

O(CC)c1cc(ccc1OCCCC)\C=C/C(=O)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5749 kcal/mol

Physical Properties
Molecular Weight: 319.445 g/mol	logS: -4.5532	SlogP: 4.1937	Reactive groups: 0

Topological Properties
Globularity: 0.0936803	Sterimol/B1: 2.52255	Sterimol/B2: 3.00301	Sterimol/B3: 6.29713
Sterimol/B4: 7.83163	Sterimol/L: 19.4302

Surface and Volume Properties
Accessible surface: 669.451	Positive charged surface: 498.405	Negative charged surface: 171.047	Volume: 342.875
Hydrophobic surface: 558.61	Hydrophilic surface: 110.841

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.