MMsINC Database Search


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MMsINC code: MMs00485947

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O1NC(CC1(O)C1(O)CCCCC1)c1ccccc1

InChI:

InChI=1/C15H21NO3/c17-14(9-5-2-6-10-14)15(18)11-13(16-19-15)12-7-3-1-4-8-12/h1,3-4,7-8,13,16-18H,2,5-6,9-11H2/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.192 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.671	SlogP: 2.1319	Reactive groups: 1

Topological Properties
Globularity: 0.119401	Sterimol/B1: 2.9072	Sterimol/B2: 3.67461	Sterimol/B3: 4.08648
Sterimol/B4: 5.39705	Sterimol/L: 14.6323

Surface and Volume Properties
Accessible surface: 477.551	Positive charged surface: 310.494	Negative charged surface: 167.057	Volume: 259.75
Hydrophobic surface: 398.608	Hydrophilic surface: 78.943

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.