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NCID-ZINC05371892
MMsINC code: MMs02456242
Type:
Neutral
Formula:
C
2
5
H
3
2
N
2
O
1
2
SMILES:
O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C(NC(OCc2ccccc2)=O)
C)C1OC(=O)C
InChI:
InChI=1/C25H32N2O12/c1-13(26-25(33)35-11-18-9-7-6-8-10-18)23(32)27-20-22(37-16(4)30)21(36-15(3)29)19(12-34-14(2)28)39-24(20)38-17(5)31/h6-10,13,19-22,24H,11-12H2,1-5H3,(H,26,33)(H,27,32)/t13-,19-,20+,21+,22-,24-/m0/s1
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=81.982 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 552.533 g/mol
logS: -3.94194
SlogP: 0.767
Reactive groups: 0
Topological Properties
Globularity: 0.119433
Sterimol/B1: 3.81928
Sterimol/B2: 5.90368
Sterimol/B3: 6.3589
Sterimol/B4: 8.28381
Sterimol/L: 22.9479
Surface and Volume Properties
Accessible surface: 879.293
Positive charged surface: 534.62
Negative charged surface: 344.674
Volume: 494.125
Hydrophobic surface: 642.405
Hydrophilic surface: 236.888
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
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
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Ions/Tautomers related molecules
: no related molecules available.