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PUBCHEM-ZINC01464266
MMsINC code: MMs02809589
Type:
Neutral
Formula:
C
1
8
H
2
1
NO
6
SMILES:
O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1cc2c(cc1)cccc2
InChI:
InChI=1/C18H21NO6/c1-10(21)19-15-17(23)16(22)14(9-20)25-18(15)24-13-7-6-11-4-2-3-5-12(11)8-13/h2-8,14-18,20,22-23H,9H2,1H3,(H,19,21)/t14-,15-,16-,17-,18-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=109.125 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 347.367 g/mol
logS: -3.05766
SlogP: 0.1623
Reactive groups: 0
Topological Properties
Globularity: 0.0642923
Sterimol/B1: 2.14657
Sterimol/B2: 2.77768
Sterimol/B3: 3.62186
Sterimol/B4: 10.8589
Sterimol/L: 15.433
Surface and Volume Properties
Accessible surface: 587.935
Positive charged surface: 371.392
Negative charged surface: 204.059
Volume: 319.5
Hydrophobic surface: 420.411
Hydrophilic surface: 167.524
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
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
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Ions/Tautomers related molecules
: no related molecules available.