MMsINC Database Search


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MMsINC code: MMs03461630

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

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

InChI:

InChI=1/C16H23NO3/c1-5-19-14-9-7-13(11-15(14)20-6-2)8-10-16(18)17-12(3)4/h7-12H,5-6H2,1-4H3,(H,17,18)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5726 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -3.44643	SlogP: 3.0218	Reactive groups: 0

Topological Properties
Globularity: 0.104142	Sterimol/B1: 2.52343	Sterimol/B2: 3.87257	Sterimol/B3: 3.96613
Sterimol/B4: 9.09661	Sterimol/L: 15.2133

Surface and Volume Properties
Accessible surface: 581.513	Positive charged surface: 417.277	Negative charged surface: 164.236	Volume: 289.75
Hydrophobic surface: 457.706	Hydrophilic surface: 123.807

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.