MMsINC Database Search


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MMsINC code: MMs03461543

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

O(CC)c1ccc(cc1OC)\C=C/C(=O)N1CCCCC1

InChI:

InChI=1/C17H23NO3/c1-3-21-15-9-7-14(13-16(15)20-2)8-10-17(19)18-11-5-4-6-12-18/h7-10,13H,3-6,11-12H2,1-2H3/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6501 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -3.11296	SlogP: 3.1196	Reactive groups: 0

Topological Properties
Globularity: 0.0730466	Sterimol/B1: 2.52186	Sterimol/B2: 3.4511	Sterimol/B3: 3.52297
Sterimol/B4: 8.1078	Sterimol/L: 15.6274

Surface and Volume Properties
Accessible surface: 570.493	Positive charged surface: 443.574	Negative charged surface: 126.919	Volume: 294.5
Hydrophobic surface: 519.553	Hydrophilic surface: 50.94

Pharmacophoric Properties
Hydrogen bond donors: 0	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.