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NCID-ZINC04963048
MMsINC code: MMs02419684
Type:
Neutral
Formula:
C
2
2
H
3
0
N
2
O
1
3
SMILES:
O=C1NC(=O)N(C=C1C)C(OC)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O
)C)COC(=O)C
InChI:
InChI=1/C22H30N2O13/c1-10-8-24(22(31)23-20(10)30)21(32-7)19(37-15(6)29)18(36-14(5)28)17(35-13(4)27)16(34-12(3)26)9-33-11(2)25/h8,16-19,21H,9H2,1-7H3,(H,23,30,31)/t16-,17-,18-,19-,21-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=68.027 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 530.483 g/mol
logS: -2.42503
SlogP: -0.2956
Reactive groups: 0
Topological Properties
Globularity: 0.292648
Sterimol/B1: 4.44244
Sterimol/B2: 5.57166
Sterimol/B3: 5.60524
Sterimol/B4: 6.37968
Sterimol/L: 17.2203
Surface and Volume Properties
Accessible surface: 767.691
Positive charged surface: 487.981
Negative charged surface: 279.71
Volume: 462
Hydrophobic surface: 573.932
Hydrophilic surface: 193.759
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Acid groups: 0
Basic groups: 0
Chiral centers: 5
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.