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ANALYTICONDISCOVERY-ZINC08296853
MMsINC code: MMs00039587
Type:
Ionized
Formula:
C
2
4
H
2
2
N
3
O
6
-
SMILES:
Oc1ccc(cc1)\C=C\c1cc2c(NC(=O)C3N(CCC3NC(=O)CCC(=O)[O-])C2=O)
cc1
InChI:
InChI=1/C24H23N3O6/c28-16-6-3-14(4-7-16)1-2-15-5-8-18-17(13-15)24(33)27-12-11-19(22(27)23(32)26-18)25-20(29)9-10-21(30)31/h1-8,13,19,22,28H,9-12H2,(H,25,29)(H,26,32)(H,30,31)/p-1/b2-1+/t19-,22-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=85.6807 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 448.455 g/mol
logS: -4.83149
SlogP: 0.7441
Reactive groups: 0
Topological Properties
Globularity: 0.0730886
Sterimol/B1: 4.20379
Sterimol/B2: 4.54098
Sterimol/B3: 5.1828
Sterimol/B4: 6.34682
Sterimol/L: 22.5348
Surface and Volume Properties
Accessible surface: 742.761
Positive charged surface: 426.127
Negative charged surface: 316.634
Volume: 408
Hydrophobic surface: 459.387
Hydrophilic surface: 283.374
Pharmacophoric Properties
Hydrogen bond donors: 3
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:
MMs00039586
ANALYTICONDISCOVERY-ZINC08296853