MMsINC Database Search


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MMsINC code: MMs02906266

Type: Neutral
Formula: C₁₉H₂₉NO₃

SMILES:

O(CC)c1cc(ccc1OCCCC)\C=C\C(=O)NC(CC)C

InChI:

InChI=1/C19H29NO3/c1-5-8-13-23-17-11-9-16(14-18(17)22-7-3)10-12-19(21)20-15(4)6-2/h9-12,14-15H,5-8,13H2,1-4H3,(H,20,21)/b12-10+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1812 kcal/mol

Physical Properties
Molecular Weight: 319.445 g/mol	logS: -4.36519	SlogP: 4.1921	Reactive groups: 0

Topological Properties
Globularity: 0.0317098	Sterimol/B1: 2.53292	Sterimol/B2: 3.70588	Sterimol/B3: 3.90726
Sterimol/B4: 10.4797	Sterimol/L: 19.2848

Surface and Volume Properties
Accessible surface: 676.453	Positive charged surface: 472.405	Negative charged surface: 204.048	Volume: 344.625
Hydrophobic surface: 538.058	Hydrophilic surface: 138.395

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.