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NCID-ZINC04963050
MMsINC code: MMs02419686
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)=59.0593 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: 0.295786
Sterimol/B1: 3.76903
Sterimol/B2: 4.63957
Sterimol/B3: 6.73462
Sterimol/B4: 6.73882
Sterimol/L: 16.4533
Surface and Volume Properties
Accessible surface: 770.235
Positive charged surface: 477.794
Negative charged surface: 292.441
Volume: 463.125
Hydrophobic surface: 554.768
Hydrophilic surface: 215.467
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.