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PUBCHEM-ZINC05260491
MMsINC code: MMs03228678
Type:
Neutral
Formula:
C
2
0
H
2
8
N
2
O
1
3
SMILES:
O1C(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(NC(=O)C)C1Oc1ccc([N+](=O
)[O-])cc1
InChI:
InChI=1/C20H28N2O13/c1-8(25)21-13-18(35-20-17(29)16(28)14(26)11(6-23)34-20)15(27)12(7-24)33-19(13)32-10-4-2-9(3-5-10)22(30)31/h2-5,11-20,23-24,26-29H,6-7H2,1H3,(H,21,25)/t11-,12-,13+,14+,15+,16+,17+,18+,19-,20+/m0/s1
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=181.019 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 504.445 g/mol
logS: -1.67724
SlogP: -3.2585
Reactive groups: 0
Topological Properties
Globularity: 0.200571
Sterimol/B1: 2.11137
Sterimol/B2: 3.57213
Sterimol/B3: 6.31823
Sterimol/B4: 10.8776
Sterimol/L: 17.9616
Surface and Volume Properties
Accessible surface: 751.276
Positive charged surface: 494.124
Negative charged surface: 257.152
Volume: 418.125
Hydrophobic surface: 395.446
Hydrophilic surface: 355.83
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: 3
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.