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PUBCHEM-ZINC05441771
MMsINC code: MMs03269892
Type:
Neutral
Formula:
C
2
0
H
2
9
N
3
O
7
SMILES:
O1C(Cc2c(C1=O)c(O)ccc2)C(NC(=O)C(O)C(O)CC(N)C(=O)N)CC(C)C
InChI:
InChI=1/C20H29N3O7/c1-9(2)6-12(23-19(28)17(26)14(25)8-11(21)18(22)27)15-7-10-4-3-5-13(24)16(10)20(29)30-15/h3-5,9,11-12,14-15,17,24-26H,6-8,21H2,1-2H3,(H2,22,27)(H,23,28)/t11-,12-,14+,15+,17+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=137.041 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 423.466 g/mol
logS: -3.08713
SlogP: -1.07093
Reactive groups: 0
Topological Properties
Globularity: 0.0905802
Sterimol/B1: 2.11321
Sterimol/B2: 2.98619
Sterimol/B3: 5.5361
Sterimol/B4: 9.87826
Sterimol/L: 18.4101
Surface and Volume Properties
Accessible surface: 686.419
Positive charged surface: 455.655
Negative charged surface: 230.764
Volume: 390.125
Hydrophobic surface: 335.848
Hydrophilic surface: 350.571
Pharmacophoric Properties
Hydrogen bond donors: 6
Hydrogen bond acceptors: 7
Acid groups: 0
Basic groups: 0
Chiral centers: 5
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
MMs03269893
PUBCHEM-ZINC05441771