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NCID-ZINC05368611
MMsINC code: MMs02454936
Type:
Ionized
Formula:
C
2
0
H
2
7
O
5
-
SMILES:
o1c2c(cc1)C(C1C(C2)C2(C(C(O)C1O)C(CCC2)(C)C)C)C(=O)[O-]
InChI:
InChI=1/C20H28O5/c1-19(2)6-4-7-20(3)11-9-12-10(5-8-25-12)13(18(23)24)14(11)15(21)16(22)17(19)20/h5,8,11,13-17,21-22H,4,6-7,9H2,1-3H3,(H,23,24)/p-1/t11-,13-,14+,15+,16+,17+,20-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=106.201 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 347.431 g/mol
logS: -4.97721
SlogP: 1.46957
Reactive groups: 0
Topological Properties
Globularity: 0.197983
Sterimol/B1: 3.59532
Sterimol/B2: 4.34362
Sterimol/B3: 4.79768
Sterimol/B4: 5.49619
Sterimol/L: 13.7764
Surface and Volume Properties
Accessible surface: 520.299
Positive charged surface: 319.077
Negative charged surface: 201.221
Volume: 333.25
Hydrophobic surface: 345.349
Hydrophilic surface: 174.95
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Acid groups: 2
Basic groups: 0
Chiral centers: 7
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:
MMs02454935
NCID-ZINC05368611