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PUBCHEM-ZINC05138417
MMsINC code: MMs03210415
Type:
Ionized
Formula:
C
1
7
H
2
8
N
3
O
6
-
SMILES:
O=C(NC(C(C)C)C(=O)[O-])C1N(CCC1)C(=O)C(CCC)CC(=O)NO
InChI:
InChI=1/C17H29N3O6/c1-4-6-11(9-13(21)19-26)16(23)20-8-5-7-12(20)15(22)18-14(10(2)3)17(24)25/h10-12,14,26H,4-9H2,1-3H3,(H,18,22)(H,19,21)(H,24,25)/p-1/t11-,12+,14+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=63.0047 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 370.426 g/mol
logS: -2.44711
SlogP: -0.8201
Reactive groups: 0
Topological Properties
Globularity: 0.0802737
Sterimol/B1: 1.969
Sterimol/B2: 2.64568
Sterimol/B3: 4.46153
Sterimol/B4: 9.77297
Sterimol/L: 17.1461
Surface and Volume Properties
Accessible surface: 632.898
Positive charged surface: 406.715
Negative charged surface: 226.183
Volume: 353.625
Hydrophobic surface: 354.853
Hydrophilic surface: 278.045
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
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:
MMs03210414
PUBCHEM-ZINC05138417