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NCID-ZINC01580037
MMsINC code: MMs02237714
Type:
Ionized
Formula:
C
8
H
1
4
N
3
O
5
-
SMILES:
OC(C(N)C(=O)NCC(=O)NCC(=O)[O-])C
InChI:
InChI=1/C8H15N3O5/c1-4(12)7(9)8(16)11-2-5(13)10-3-6(14)15/h4,7,12H,2-3,9H2,1H3,(H,10,13)(H,11,16)(H,14,15)/p-1/t4-,7-/m0/s1
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Potential Energy
Epot(MMFF94)=49.4619 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 232.216 g/mol
logS: -0.008
SlogP: -4.3232
Reactive groups: 0
Topological Properties
Globularity: 0.0444967
Sterimol/B1: 2.45638
Sterimol/B2: 2.82907
Sterimol/B3: 3.12195
Sterimol/B4: 4.78097
Sterimol/L: 15.6316
Surface and Volume Properties
Accessible surface: 447.731
Positive charged surface: 273.516
Negative charged surface: 174.215
Volume: 204.25
Hydrophobic surface: 160.027
Hydrophilic surface: 287.704
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 4
Acid groups: 2
Basic groups: 0
Chiral centers: 2
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:
MMs02237713
NCID-ZINC01580037