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PUBCHEM-ZINC03874311
MMsINC code: MMs03082259
Type:
Ionized
Formula:
C
1
8
H
1
6
N
2
O
9
-2
SMILES:
O1C2N(C(=O)C2(OC)NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(C(=O)[O-])=
C(C1)C
InChI:
InChI=1/C18H18N2O9/c1-8-7-29-17-18(28-2,16(27)20(17)12(8)15(25)26)19-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,17,21H,7H2,1-2H3,(H,19,22)(H,23,24)(H,25,26)/p-2/t11-,17-,18-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=83.5322 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 404.331 g/mol
logS: -2.79222
SlogP: -3.093
Reactive groups: 0
Topological Properties
Globularity: 0.125958
Sterimol/B1: 2.33728
Sterimol/B2: 3.54799
Sterimol/B3: 4.87618
Sterimol/B4: 8.49971
Sterimol/L: 16.0419
Surface and Volume Properties
Accessible surface: 618.117
Positive charged surface: 322.926
Negative charged surface: 286.759
Volume: 340.5
Hydrophobic surface: 338.624
Hydrophilic surface: 279.493
Pharmacophoric Properties
Hydrogen bond donors: 2
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: 1
search links for this molecule:
Parent related molecule:
MMs03082258
PUBCHEM-ZINC03874311