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AURORAFEINCHEMIE-ZINC06254566
MMsINC code: MMs00476804
Type:
Ionized
Formula:
C
1
9
H
2
3
ClN
3
O
5
-
SMILES:
Clc1cccc(NC(=O)CCC(=O)NNC(=O)C2CCCCC2C(=O)[O-])c1C
InChI:
InChI=1/C19H24ClN3O5/c1-11-14(20)7-4-8-15(11)21-16(24)9-10-17(25)22-23-18(26)12-5-2-3-6-13(12)19(27)28/h4,7-8,12-13H,2-3,5-6,9-10H2,1H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)/p-1/t12-,13+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=35.2513 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 408.862 g/mol
logS: -4.0547
SlogP: 1.07082
Reactive groups: 0
Topological Properties
Globularity: 0.0453734
Sterimol/B1: 2.15835
Sterimol/B2: 4.25742
Sterimol/B3: 5.0925
Sterimol/B4: 6.74081
Sterimol/L: 21.0787
Surface and Volume Properties
Accessible surface: 679.902
Positive charged surface: 392.831
Negative charged surface: 287.071
Volume: 367.625
Hydrophobic surface: 493.921
Hydrophilic surface: 185.981
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
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:
MMs00476803
AURORAFEINCHEMIE-ZINC06254566