MMsINC Database Search


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MMsINC code: MMs03091920

Type: Neutral
Formula: C₁₄H₁₅NO₇

SMILES:

O1c2c(OC1)cc1C3C(NC(=O)c1c2)C(O)C(O)C(O)C3O

InChI:

InChI=1/C14H15NO7/c16-10-8-4-1-6-7(22-3-21-6)2-5(4)14(20)15-9(8)11(17)13(19)12(10)18/h1-2,8-13,16-19H,3H2,(H,15,20)/t8-,9-,10-,11+,12+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.583 kcal/mol

Physical Properties
Molecular Weight: 309.274 g/mol	logS: -0.88322	SlogP: -1.9319	Reactive groups: 0

Topological Properties
Globularity: 0.0891751	Sterimol/B1: 3.08166	Sterimol/B2: 3.2216	Sterimol/B3: 3.94131
Sterimol/B4: 6.39987	Sterimol/L: 13.5358

Surface and Volume Properties
Accessible surface: 462.85	Positive charged surface: 325.393	Negative charged surface: 137.456	Volume: 253.5
Hydrophobic surface: 195.732	Hydrophilic surface: 267.118

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.