MMsINC Database Search


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MMsINC code: MMs03541106

Type: Neutral
Formula: C₁₅H₁₇NO₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1c2ncccc2ccc1

InChI:

InChI=1/C15H17NO6/c17-7-10-12(18)13(19)14(20)15(22-10)21-9-5-1-3-8-4-2-6-16-11(8)9/h1-6,10,12-15,17-20H,7H2/t10-,12-,13+,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.343 kcal/mol

Physical Properties
Molecular Weight: 307.302 g/mol	logS: -1.38585	SlogP: -0.5865	Reactive groups: 0

Topological Properties
Globularity: 0.0687374	Sterimol/B1: 2.097	Sterimol/B2: 3.35735	Sterimol/B3: 4.62165
Sterimol/B4: 6.70342	Sterimol/L: 14.8058

Surface and Volume Properties
Accessible surface: 517.792	Positive charged surface: 361.804	Negative charged surface: 150.452	Volume: 270.5
Hydrophobic surface: 327.521	Hydrophilic surface: 190.271

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.