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IBS-ZINC02128954
MMsINC code: MMs01792176
Type:
Neutral
Formula:
C
1
8
H
2
1
N
3
O
7
SMILES:
O=C1N(C(CC(C)C)C(=O)NC(CC(O)=O)C(O)=O)C(=O)Nc2c1cccc2
InChI:
InChI=1/C18H21N3O7/c1-9(2)7-13(15(24)19-12(17(26)27)8-14(22)23)21-16(25)10-5-3-4-6-11(10)20-18(21)28/h3-6,9,12-13H,7-8H2,1-2H3,(H,19,24)(H,20,28)(H,22,23)(H,26,27)/t12-,13-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=47.0861 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 391.38 g/mol
logS: -3.4375
SlogP: 1.1331
Reactive groups: 0
Topological Properties
Globularity: 0.211299
Sterimol/B1: 2.24901
Sterimol/B2: 3.51638
Sterimol/B3: 6.16911
Sterimol/B4: 7.99008
Sterimol/L: 15.5839
Surface and Volume Properties
Accessible surface: 621.22
Positive charged surface: 370.14
Negative charged surface: 251.08
Volume: 345
Hydrophobic surface: 321.036
Hydrophilic surface: 300.184
Pharmacophoric Properties
Hydrogen bond donors: 6
Hydrogen bond acceptors: 7
Acid groups: 0
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:
Ions/Tautomers related molecules
MMs01792177
IBS-ZINC02128954