MMsINC Database Search


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MMsINC code: MMs03424305

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)=72.0125 kcal/mol

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

Topological Properties
Globularity: 0.0940882	Sterimol/B1: 2.55656	Sterimol/B2: 4.11628	Sterimol/B3: 4.16487
Sterimol/B4: 11.1903	Sterimol/L: 16.0319

Surface and Volume Properties
Accessible surface: 664.536	Positive charged surface: 487.402	Negative charged surface: 177.134	Volume: 346.5
Hydrophobic surface: 544.879	Hydrophilic surface: 119.657

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.