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NCID-ZINC04544781
MMsINC code: MMs02391083
Type:
Ionized
Formula:
C
1
4
H
2
0
N
4
O
9
-2
SMILES:
OCC(NC(=O)CNC(=O)C(NC=O)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-]
InChI:
InChI=1/C14H22N4O9/c1-7(16-6-20)12(24)15-4-10(21)17-9(5-19)13(25)18-8(14(26)27)2-3-11(22)23/h6-9,19H,2-5H2,1H3,(H,15,24)(H,16,20)(H,17,21)(H,18,25)(H,22,23)(H,26,27)/p-2/t7-,8+,9+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=55.8787 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 388.333 g/mol
logS: -0.89804
SlogP: -6.521
Reactive groups: 0
Topological Properties
Globularity: 0.0388636
Sterimol/B1: 3.02289
Sterimol/B2: 3.576
Sterimol/B3: 3.72355
Sterimol/B4: 6.27394
Sterimol/L: 20.7079
Surface and Volume Properties
Accessible surface: 641.026
Positive charged surface: 373.356
Negative charged surface: 267.669
Volume: 329.375
Hydrophobic surface: 233.903
Hydrophilic surface: 407.123
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 5
Acid groups: 4
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
search links for this molecule:
Parent related molecule:
MMs02391082
NCID-ZINC04544781