MMsINC Database Search


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MMsINC code: MMs00753179

Type: Neutral
Formula: C₁₆H₂₅NO₃

SMILES:

O(CCNCCCOC)c1ccc(OC)cc1CC=C

InChI:

InChI=1/C16H25NO3/c1-4-6-14-13-15(19-3)7-8-16(14)20-12-10-17-9-5-11-18-2/h4,7-8,13,17H,1,5-6,9-12H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8583 kcal/mol

Physical Properties
Molecular Weight: 279.38 g/mol	logS: -2.75515	SlogP: 2.42857	Reactive groups: 0

Topological Properties
Globularity: 0.0584867	Sterimol/B1: 2.43003	Sterimol/B2: 4.18694	Sterimol/B3: 4.85241
Sterimol/B4: 5.90958	Sterimol/L: 19.0366

Surface and Volume Properties
Accessible surface: 606.262	Positive charged surface: 491.084	Negative charged surface: 115.178	Volume: 300.25
Hydrophobic surface: 523.251	Hydrophilic surface: 83.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00753180
CHEMBRIDGE-ZINC03460785