MMsINC Database Search


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MMsINC code: MMs00836833

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O1Cc2c(COC1(C)C)cnc(C)c2OC(=O)C

InChI:

InChI=1/C13H17NO4/c1-8-12(18-9(2)15)11-7-17-13(3,4)16-6-10(11)5-14-8/h5H,6-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4312 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -1.88527	SlogP: 2.63102	Reactive groups: 0

Topological Properties
Globularity: 0.117709	Sterimol/B1: 3.41975	Sterimol/B2: 3.60018	Sterimol/B3: 3.67559
Sterimol/B4: 6.74295	Sterimol/L: 11.6143

Surface and Volume Properties
Accessible surface: 456.66	Positive charged surface: 314.7	Negative charged surface: 141.96	Volume: 239
Hydrophobic surface: 344.549	Hydrophilic surface: 112.111

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.