MMsINC Database Search


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MMsINC code: MMs02707782

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O(C)c1cccc(OC)c1\C=C\C(=O)NC1CCCC1

InChI:

InChI=1/C16H21NO3/c1-19-14-8-5-9-15(20-2)13(14)10-11-16(18)17-12-6-3-4-7-12/h5,8-12H,3-4,6-7H2,1-2H3,(H,17,18)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4333 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.09351	SlogP: 2.7758	Reactive groups: 0

Topological Properties
Globularity: 0.0457302	Sterimol/B1: 2.48786	Sterimol/B2: 3.44537	Sterimol/B3: 3.50439
Sterimol/B4: 9.0981	Sterimol/L: 15.5546

Surface and Volume Properties
Accessible surface: 556.609	Positive charged surface: 427.137	Negative charged surface: 129.472	Volume: 281.125
Hydrophobic surface: 507.841	Hydrophilic surface: 48.768

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.