MMsINC Database Search


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MMsINC code: MMs02377874

Type: Neutral
Formula: C₁₅H₂₃NO₃

SMILES:

O(CC)c1ccc(NC(OCCCCCC)=O)cc1

InChI:

InChI=1/C15H23NO3/c1-3-5-6-7-12-19-15(17)16-13-8-10-14(11-9-13)18-4-2/h8-11H,3-7,12H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2876 kcal/mol

Physical Properties
Molecular Weight: 265.353 g/mol	logS: -4.11602	SlogP: 4.2141	Reactive groups: 0

Topological Properties
Globularity: 0.0147362	Sterimol/B1: 2.63541	Sterimol/B2: 3.10299	Sterimol/B3: 3.80892
Sterimol/B4: 3.90099	Sterimol/L: 21.7114

Surface and Volume Properties
Accessible surface: 588.074	Positive charged surface: 428.726	Negative charged surface: 159.348	Volume: 278.625
Hydrophobic surface: 472.267	Hydrophilic surface: 115.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.