MMsINC Database Search


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MMsINC code: MMs03918396

Type: Neutral
Formula: C₁₅H₂₁NO₇

SMILES:

O1C(CO)C(O)C(O)C(NC(OCc2ccccc2)=O)C1OC

InChI:

InChI=1/C15H21NO7/c1-21-14-11(13(19)12(18)10(7-17)23-14)16-15(20)22-8-9-5-3-2-4-6-9/h2-6,10-14,17-19H,7-8H2,1H3,(H,16,20)/t10-,11-,12+,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8231 kcal/mol

Physical Properties
Molecular Weight: 327.333 g/mol	logS: -1.31506	SlogP: -0.3668	Reactive groups: 0

Topological Properties
Globularity: 0.043993	Sterimol/B1: 2.16593	Sterimol/B2: 3.22456	Sterimol/B3: 3.3934
Sterimol/B4: 8.09557	Sterimol/L: 17.9308

Surface and Volume Properties
Accessible surface: 585.115	Positive charged surface: 419.682	Negative charged surface: 165.432	Volume: 297.25
Hydrophobic surface: 397.297	Hydrophilic surface: 187.818

Pharmacophoric Properties
Hydrogen bond donors: 4	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.