MMsINC Database Search


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MMsINC code: MMs03413038

Type: Neutral
Formula: C₁₉H₂₉NO₃

SMILES:

O(CC)c1cc(ccc1OCC)\C=C/C(=O)NCCCCCC

InChI:

InChI=1/C19H29NO3/c1-4-7-8-9-14-20-19(21)13-11-16-10-12-17(22-5-2)18(15-16)23-6-3/h10-13,15H,4-9,14H2,1-3H3,(H,20,21)/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5894 kcal/mol

Physical Properties
Molecular Weight: 319.445 g/mol	logS: -4.86665	SlogP: 4.1937	Reactive groups: 0

Topological Properties
Globularity: 0.0830647	Sterimol/B1: 3.15816	Sterimol/B2: 3.72066	Sterimol/B3: 5.29454
Sterimol/B4: 7.06402	Sterimol/L: 19.1326

Surface and Volume Properties
Accessible surface: 668.715	Positive charged surface: 499.003	Negative charged surface: 169.713	Volume: 343.375
Hydrophobic surface: 556.241	Hydrophilic surface: 112.474

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.