MMsINC Database Search


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MMsINC code: MMs03163227

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NC(CC)CC

InChI:

InChI=1/C16H23NO3/c1-5-13(6-2)17-16(18)10-8-12-7-9-14(19-3)15(11-12)20-4/h7-11,13H,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)=68.0259 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -3.19555	SlogP: 3.0218	Reactive groups: 0

Topological Properties
Globularity: 0.0593239	Sterimol/B1: 2.4102	Sterimol/B2: 2.88772	Sterimol/B3: 5.44105
Sterimol/B4: 6.59883	Sterimol/L: 16.2378

Surface and Volume Properties
Accessible surface: 559.12	Positive charged surface: 413.985	Negative charged surface: 145.135	Volume: 291.625
Hydrophobic surface: 472.773	Hydrophilic surface: 86.347

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.