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PUBCHEM-ZINC04535757
MMsINC code: MMs03131087
Type:
Neutral
Formula:
C
1
7
H
1
8
O
1
0
SMILES:
O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)C=C(c2cc1)CC(O)=O
InChI:
InChI=1/C17H18O10/c18-6-11-14(22)15(23)16(24)17(27-11)25-8-1-2-9-7(3-12(19)20)4-13(21)26-10(9)5-8/h1-2,4-5,11,14-18,22-24H,3,6H2,(H,19,20)/t11-,14+,15+,16+,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)=129.764 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 382.321 g/mol
logS: -2.07078
SlogP: -1.3576
Reactive groups: 0
Topological Properties
Globularity: 0.0622436
Sterimol/B1: 2.8483
Sterimol/B2: 3.96066
Sterimol/B3: 4.66435
Sterimol/B4: 5.5402
Sterimol/L: 15.3009
Surface and Volume Properties
Accessible surface: 592.054
Positive charged surface: 394.293
Negative charged surface: 197.761
Volume: 316
Hydrophobic surface: 268.886
Hydrophilic surface: 323.168
Pharmacophoric Properties
Hydrogen bond donors: 6
Hydrogen bond acceptors: 9
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: 0
Oprea's lead like rule: 1
search links for this molecule:
Ions/Tautomers related molecules
MMs03131088
PUBCHEM-ZINC04535757