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PUBCHEM-ZINC05664592
MMsINC code: MMs03339695
Type:
Neutral
Formula:
C
1
8
H
1
7
NO
9
SMILES:
O1c2c(OC1)cc1c(C(=O)NC3C1=CC(O)C(OC(=O)C)C3OC(=O)C)c2O
InChI:
InChI=1/C18H17NO9/c1-6(20)27-15-10(22)3-9-8-4-11-16(26-5-25-11)14(23)12(8)18(24)19-13(9)17(15)28-7(2)21/h3-4,10,13,15,17,22-23H,5H2,1-2H3,(H,19,24)/t10-,13+,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)=97.2 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 391.332 g/mol
logS: -2.53933
SlogP: -0.1458
Reactive groups: 0
Topological Properties
Globularity: 0.133024
Sterimol/B1: 2.68504
Sterimol/B2: 3.08171
Sterimol/B3: 5.7114
Sterimol/B4: 6.92564
Sterimol/L: 16.2818
Surface and Volume Properties
Accessible surface: 593.055
Positive charged surface: 389.107
Negative charged surface: 203.948
Volume: 322.875
Hydrophobic surface: 328.734
Hydrophilic surface: 264.321
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Acid groups: 0
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.