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SIAL-ZINC04533850
MMsINC code: MMs03918914
Type:
Neutral
Formula:
C
1
6
H
2
2
N
4
O
1
3
SMILES:
OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CC(O)=O)CC(O)=O)CC(O)=O)CC
(O)=O
InChI:
InChI=1/C16H22N4O13/c17-5(1-9(21)22)13(29)18-6(2-10(23)24)14(30)19-7(3-11(25)26)15(31)20-8(16(32)33)4-12(27)28/h5-8H,1-4,17H2,(H,18,29)(H,19,30)(H,20,31)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,32,33)/t5-,6+,7-,8-/m0/s1
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=55.5624 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 478.367 g/mol
logS: 0.69351
SlogP: -4.2485
Reactive groups: 0
Topological Properties
Globularity: 0.0829976
Sterimol/B1: 3.909
Sterimol/B2: 4.52682
Sterimol/B3: 4.72199
Sterimol/B4: 8.07023
Sterimol/L: 17.5381
Surface and Volume Properties
Accessible surface: 719.702
Positive charged surface: 439.905
Negative charged surface: 279.797
Volume: 379.5
Hydrophobic surface: 155.67
Hydrophilic surface: 564.032
Pharmacophoric Properties
Hydrogen bond donors: 14
Hydrogen bond acceptors: 14
Acid groups: 0
Basic groups: 0
Chiral centers: 4
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
MMs03918915
SIAL-ZINC04533850