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APOLLO-ZINC04293675
MMsINC code: MMs00058789
Type:
Neutral
Formula:
C
1
4
H
2
5
NO
1
1
SMILES:
O1C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C(NC(=O)C)C1O
InChI:
InChI=1/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6+,7+,8-,9-,10+,11+,12+,13+,14-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=123.433 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 383.35 g/mol
logS: 1.16025
SlogP: -5.2534
Reactive groups: 0
Topological Properties
Globularity: 0.104654
Sterimol/B1: 3.0141
Sterimol/B2: 3.31876
Sterimol/B3: 3.7555
Sterimol/B4: 9.35247
Sterimol/L: 14.5619
Surface and Volume Properties
Accessible surface: 588.639
Positive charged surface: 444.961
Negative charged surface: 143.678
Volume: 320.125
Hydrophobic surface: 251.771
Hydrophilic surface: 336.868
Pharmacophoric Properties
Hydrogen bond donors: 8
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.