MMsINC Database Search


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MMsINC code: MMs03089522

Type: Neutral
Formula: C₁₄H₁₇NO₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC(C#N)c1ccc(O)cc1

InChI:

InChI=1/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9534 kcal/mol

Physical Properties
Molecular Weight: 311.29 g/mol	logS: -0.87855	SlogP: -1.13112	Reactive groups: 0

Topological Properties
Globularity: 0.0635919	Sterimol/B1: 2.23597	Sterimol/B2: 4.42786	Sterimol/B3: 4.60616
Sterimol/B4: 5.91193	Sterimol/L: 15.4441

Surface and Volume Properties
Accessible surface: 531.018	Positive charged surface: 347.811	Negative charged surface: 183.208	Volume: 272.75
Hydrophobic surface: 256.903	Hydrophilic surface: 274.115

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.