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NCID-ZINC05722283
MMsINC code: MMs02489197
Type:
Ionized
Formula:
C
2
1
H
3
0
N
5
O
1
1
-
SMILES:
Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(N)CO)CO)C(=O)NC(C(=O)NC(C(=O)[
O-])CO)CO
InChI:
InChI=1/C21H31N5O11/c22-12(6-27)17(32)24-14(7-28)19(34)23-13(5-10-1-3-11(31)4-2-10)18(33)25-15(8-29)20(35)26-16(9-30)21(36)37/h1-4,12-16,27-31H,5-9,22H2,(H,23,34)(H,24,32)(H,25,33)(H,26,35)(H,36,37)/p-1/t12-,13-,14-,15-,16+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=106.638 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 528.495 g/mol
logS: -0.88573
SlogP: -7.07973
Reactive groups: 0
Topological Properties
Globularity: 0.0471752
Sterimol/B1: 3.08445
Sterimol/B2: 3.09039
Sterimol/B3: 4.70511
Sterimol/B4: 8.09427
Sterimol/L: 21.6411
Surface and Volume Properties
Accessible surface: 766.734
Positive charged surface: 468.554
Negative charged surface: 298.18
Volume: 459.5
Hydrophobic surface: 342.367
Hydrophilic surface: 424.367
Pharmacophoric Properties
Hydrogen bond donors: 10
Hydrogen bond acceptors: 10
Acid groups: 2
Basic groups: 0
Chiral centers: 5
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 3
Oprea's lead like rule: 0
search links for this molecule:
Parent related molecule:
MMs02489196
NCID-ZINC05722283