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PUBCHEM-ZINC04134475
MMsINC code: MMs03093566
Type:
Ionized
Formula:
C
2
3
H
3
5
O
7
-
SMILES:
O(C(=O)C(CC)C)C1C2C(=CC(O)C(C)C2CCC(O)CC(O)CC(=O)[O-])C=CC1
InChI:
InChI=1/C23H36O7/c1-4-13(2)23(29)30-20-7-5-6-15-10-19(26)14(3)18(22(15)20)9-8-16(24)11-17(25)12-21(27)28/h5-6,10,13-14,16-20,22,24-26H,4,7-9,11-12H2,1-3H3,(H,27,28)/p-1/t13-,14+,16+,17+,18-,19+,20-,22-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=23.6571 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 423.526 g/mol
logS: -2.49791
SlogP: 1.1057
Reactive groups: 0
Topological Properties
Globularity: 0.162823
Sterimol/B1: 2.4452
Sterimol/B2: 2.69917
Sterimol/B3: 8.30359
Sterimol/B4: 8.36483
Sterimol/L: 19.6378
Surface and Volume Properties
Accessible surface: 721.061
Positive charged surface: 476.061
Negative charged surface: 245.001
Volume: 421.25
Hydrophobic surface: 437.739
Hydrophilic surface: 283.322
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Acid groups: 2
Basic groups: 0
Chiral centers: 8
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:
Parent related molecule:
MMs03093565
PUBCHEM-ZINC04134475