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PUBCHEM-ZINC04532650
MMsINC code: MMs03130335
Type:
Neutral
Formula:
C
1
6
H
2
2
N
2
O
8
SMILES:
O1C(CO)C(O)C(O)C(NC(=O)CNC(OCc2ccccc2)=O)C1O
InChI:
InChI=1/C16H22N2O8/c19-7-10-13(21)14(22)12(15(23)26-10)18-11(20)6-17-16(24)25-8-9-4-2-1-3-5-9/h1-5,10,12-15,19,21-23H,6-8H2,(H,17,24)(H,18,20)/t10-,12-,13+,14+,15-/m0/s1
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Drug Similarity
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Potential Energy
Epot(MMFF94)=77.1051 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 370.358 g/mol
logS: -1.14245
SlogP: -1.9047
Reactive groups: 0
Topological Properties
Globularity: 0.0397539
Sterimol/B1: 2.61221
Sterimol/B2: 3.29202
Sterimol/B3: 4.11388
Sterimol/B4: 5.47988
Sterimol/L: 20.2656
Surface and Volume Properties
Accessible surface: 647.499
Positive charged surface: 445.988
Negative charged surface: 201.511
Volume: 326.25
Hydrophobic surface: 358.755
Hydrophilic surface: 288.744
Pharmacophoric Properties
Hydrogen bond donors: 6
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: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.