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NCID-ZINC05649090
MMsINC code: MMs02483385
Type:
Neutral
Formula:
C
2
7
H
4
0
N
2
O
5
SMILES:
O1C2C3C(c4c(cc(C(C)C)c(OC)c4OC)C2NC(=O)C(N(C)C)C)(CCCC3(C)C)
C1=O
InChI:
InChI=1/C27H40N2O5/c1-14(2)16-13-17-18(21(33-9)20(16)32-8)27-12-10-11-26(4,5)23(27)22(34-25(27)31)19(17)28-24(30)15(3)29(6)7/h13-15,19,22-23H,10-12H2,1-9H3,(H,28,30)/t15-,19-,22-,23+,27+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=235.261 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 472.626 g/mol
logS: -6.22737
SlogP: 4.0332
Reactive groups: 0
Topological Properties
Globularity: 0.138776
Sterimol/B1: 3.68192
Sterimol/B2: 4.1344
Sterimol/B3: 5.00456
Sterimol/B4: 9.25791
Sterimol/L: 16.0268
Surface and Volume Properties
Accessible surface: 710.166
Positive charged surface: 560.631
Negative charged surface: 149.535
Volume: 462.625
Hydrophobic surface: 570.875
Hydrophilic surface: 139.291
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 5
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
MMs02483386
NCID-ZINC05649090