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PUBCHEM-ZINC04556846
MMsINC code: MMs03133667
Type:
Neutral
Formula:
C
1
5
H
2
7
NO
1
1
SMILES:
O1C(CO)C(O)C(O)C(NC(=O)C)C1OC1C(O)C(OC(OC)C1O)CO
InChI:
InChI=1/C15H27NO11/c1-5(19)16-8-11(22)9(20)6(3-17)25-14(8)27-13-10(21)7(4-18)26-15(24-2)12(13)23/h6-15,17-18,20-23H,3-4H2,1-2H3,(H,16,19)/t6-,7-,8-,9+,10+,11+,12+,13+,14+,15-/m0/s1
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Drug Similarity
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Potential Energy
Epot(MMFF94)=142.753 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 397.377 g/mol
logS: 0.81507
SlogP: -4.5993
Reactive groups: 0
Topological Properties
Globularity: 0.22014
Sterimol/B1: 2.03685
Sterimol/B2: 3.52767
Sterimol/B3: 5.75841
Sterimol/B4: 10.7709
Sterimol/L: 13.8669
Surface and Volume Properties
Accessible surface: 623.442
Positive charged surface: 500.938
Negative charged surface: 122.504
Volume: 340.625
Hydrophobic surface: 350.136
Hydrophilic surface: 273.306
Pharmacophoric Properties
Hydrogen bond donors: 7
Hydrogen bond acceptors: 11
Acid groups: 0
Basic groups: 0
Chiral centers: 10
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.