MMsINC Database Search


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MMsINC code: MMs03461634

Type: Neutral
Formula: C₁₉H₂₇NO₃

SMILES:

O(CC)c1cc(ccc1OCC)\C=C/C(=O)NC1CCCCC1

InChI:

InChI=1/C19H27NO3/c1-3-22-17-12-10-15(14-18(17)23-4-2)11-13-19(21)20-16-8-6-5-7-9-16/h10-14,16H,3-9H2,1-2H3,(H,20,21)/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7831 kcal/mol

Physical Properties
Molecular Weight: 317.429 g/mol	logS: -4.26315	SlogP: 3.9461	Reactive groups: 0

Topological Properties
Globularity: 0.113173	Sterimol/B1: 2.45706	Sterimol/B2: 3.66952	Sterimol/B3: 4.63688
Sterimol/B4: 9.24389	Sterimol/L: 16.2959

Surface and Volume Properties
Accessible surface: 638.828	Positive charged surface: 480.66	Negative charged surface: 158.168	Volume: 331.5
Hydrophobic surface: 556.284	Hydrophilic surface: 82.544

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.