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INDOFINE-ZINC04349562
MMsINC code: MMs02092046
Type:
Neutral
Formula:
C
2
2
H
2
2
O
1
1
SMILES:
O1C(CC2=C(Oc3c(C2=O)c(O)cc(O)c3)c2cc(O)c(O)c(O)c2)C(O)C(O)C(
O)C1C
InChI:
InChI=1/C22H22O11/c1-7-17(27)21(31)20(30)15(32-7)6-10-18(28)16-11(24)4-9(23)5-14(16)33-22(10)8-2-12(25)19(29)13(26)3-8/h2-5,7,15,17,20-21,23-27,29-31H,6H2,1H3/t7-,15-,17-,20-,21+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=171.718 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 462.407 g/mol
logS: -2.64132
SlogP: 0.4611
Reactive groups: 1
Topological Properties
Globularity: 0.200147
Sterimol/B1: 2.34234
Sterimol/B2: 4.13264
Sterimol/B3: 6.00738
Sterimol/B4: 8.48528
Sterimol/L: 14.5743
Surface and Volume Properties
Accessible surface: 649.121
Positive charged surface: 448.217
Negative charged surface: 200.904
Volume: 383.75
Hydrophobic surface: 276.613
Hydrophilic surface: 372.508
Pharmacophoric Properties
Hydrogen bond donors: 8
Hydrogen bond acceptors: 10
Acid groups: 0
Basic groups: 0
Chiral centers: 5
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.