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PUBCHEM-ZINC06020145
MMsINC code: MMs03495245
Type:
Neutral
Formula:
C
1
1
H
2
1
N
3
O
6
SMILES:
OC(=O)C(N)(CCCC(N)C(=O)NC(C(O)=O)C)CO
InChI:
InChI=1/C11H21N3O6/c1-6(9(17)18)14-8(16)7(12)3-2-4-11(13,5-15)10(19)20/h6-7,15H,2-5,12-13H2,1H3,(H,14,16)(H,17,18)(H,19,20)/t6-,7+,11+/m0/s1
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Potential Energy
Epot(MMFF94)=68.959 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 291.304 g/mol
logS: 0.13251
SlogP: -2.1523
Reactive groups: 0
Topological Properties
Globularity: 0.0907348
Sterimol/B1: 2.15322
Sterimol/B2: 3.91695
Sterimol/B3: 4.96728
Sterimol/B4: 5.07813
Sterimol/L: 16.1747
Surface and Volume Properties
Accessible surface: 531.227
Positive charged surface: 366.295
Negative charged surface: 164.932
Volume: 261.375
Hydrophobic surface: 161.85
Hydrophilic surface: 369.377
Pharmacophoric Properties
Hydrogen bond donors: 8
Hydrogen bond acceptors: 8
Acid groups: 0
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
MMs03495246
PUBCHEM-ZINC06020145