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PUBCHEM-ZINC04557176
MMsINC code: MMs03133817
Type:
Neutral
Formula:
C
1
7
H
2
2
N
2
O
1
1
SMILES:
O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(Oc1ccccc1[N+](=O)[O-])C(O)=
O
InChI:
InChI=1/C17H22N2O11/c1-8(21)18-13-10(22)6-17(16(25)26,30-15(13)14(24)11(23)7-20)29-12-5-3-2-4-9(12)19(27)28/h2-5,10-11,13-15,20,22-24H,6-7H2,1H3,(H,18,21)(H,25,26)/t10-,11-,13-,14-,15+,17-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=167.769 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 430.366 g/mol
logS: -2.14031
SlogP: -1.8769
Reactive groups: 0
Topological Properties
Globularity: 0.252854
Sterimol/B1: 4.87574
Sterimol/B2: 5.01879
Sterimol/B3: 5.0697
Sterimol/B4: 6.91986
Sterimol/L: 14.9814
Surface and Volume Properties
Accessible surface: 606.332
Positive charged surface: 370.07
Negative charged surface: 236.262
Volume: 352.375
Hydrophobic surface: 287.373
Hydrophilic surface: 318.959
Pharmacophoric Properties
Hydrogen bond donors: 7
Hydrogen bond acceptors: 8
Acid groups: 0
Basic groups: 0
Chiral centers: 6
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs03133818
PUBCHEM-ZINC04557176