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AURORAFEINCHEMIE-ZINC05244242
MMsINC code: MMs00473072
Type:
Ionized
Formula:
C
1
9
H
2
3
FN
3
O
5
-
SMILES:
Fc1ccc(N2CC(CC2=O)C(=O)NC(C(C)C)C(=O)NC(C(=O)[O-])C)cc1
InChI:
InChI=1/C19H24FN3O5/c1-10(2)16(18(26)21-11(3)19(27)28)22-17(25)12-8-15(24)23(9-12)14-6-4-13(20)5-7-14/h4-7,10-12,16H,8-9H2,1-3H3,(H,21,26)(H,22,25)(H,27,28)/p-1/t11-,12-,16-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=55.6365 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 392.407 g/mol
logS: -3.22259
SlogP: -0.426
Reactive groups: 0
Topological Properties
Globularity: 0.0691789
Sterimol/B1: 2.42661
Sterimol/B2: 2.64586
Sterimol/B3: 5.56083
Sterimol/B4: 7.18566
Sterimol/L: 20.4515
Surface and Volume Properties
Accessible surface: 649.288
Positive charged surface: 365.713
Negative charged surface: 283.575
Volume: 360
Hydrophobic surface: 416.209
Hydrophilic surface: 233.079
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Acid groups: 2
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Parent related molecule:
MMs00473071
AURORAFEINCHEMIE-ZINC05244242