MMsINC Database Search


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MMsINC code: MMs02380195

Type: Neutral
Formula: C₁₄H₁₉NO₇

SMILES:

O1C(CO)C(O)C(O)C(NC(OCc2ccccc2)=O)C1O

InChI:

InChI=1/C14H19NO7/c16-6-9-11(17)12(18)10(13(19)22-9)15-14(20)21-7-8-4-2-1-3-5-8/h1-5,9-13,16-19H,6-7H2,(H,15,20)/t9-,10-,11+,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9405 kcal/mol

Physical Properties
Molecular Weight: 313.306 g/mol	logS: -0.96988	SlogP: -1.0209	Reactive groups: 0

Topological Properties
Globularity: 0.0427237	Sterimol/B1: 2.47965	Sterimol/B2: 4.1588	Sterimol/B3: 4.38754
Sterimol/B4: 4.52139	Sterimol/L: 17.8793

Surface and Volume Properties
Accessible surface: 561.225	Positive charged surface: 380.059	Negative charged surface: 181.166	Volume: 278.75
Hydrophobic surface: 323.311	Hydrophilic surface: 237.914

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.