MMsINC Database Search


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MMsINC code: MMs02902520

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.062 kcal/mol

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

Topological Properties
Globularity: 0.0892436	Sterimol/B1: 2.097	Sterimol/B2: 3.36796	Sterimol/B3: 4.66013
Sterimol/B4: 6.57175	Sterimol/L: 13.9423

Surface and Volume Properties
Accessible surface: 515.26	Positive charged surface: 361.478	Negative charged surface: 148.247	Volume: 271.75
Hydrophobic surface: 328.913	Hydrophilic surface: 186.347

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.