MMsINC Database Search


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MMsINC code: MMs00842207

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O1CC(O)C(O)C(O)C1n1c2c(cccc2)cc1

InChI:

InChI=1/C13H15NO4/c15-10-7-18-13(12(17)11(10)16)14-6-5-8-3-1-2-4-9(8)14/h1-6,10-13,15-17H,7H2/t10-,11+,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9678 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -1.13338	SlogP: 0.3483	Reactive groups: 0

Topological Properties
Globularity: 0.187643	Sterimol/B1: 3.36956	Sterimol/B2: 4.03361	Sterimol/B3: 4.35753
Sterimol/B4: 4.75851	Sterimol/L: 12.2312

Surface and Volume Properties
Accessible surface: 430.709	Positive charged surface: 278.803	Negative charged surface: 147.623	Volume: 227.375
Hydrophobic surface: 286.018	Hydrophilic surface: 144.691

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

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.