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COMGENEX-ZINC04874697
MMsINC code: MMs01164829
Type:
Neutral
Formula:
C
2
3
H
2
9
FN
2
O
4
SMILES:
Fc1cc(ccc1)C(=O)N(C(CC)C)CC(=O)N(CC1OCCC1)Cc1occc1
InChI:
InChI=1/C23H29FN2O4/c1-3-17(2)26(23(28)18-7-4-8-19(24)13-18)16-22(27)25(14-20-9-5-11-29-20)15-21-10-6-12-30-21/h4-5,7-9,11,13,17,21H,3,6,10,12,14-16H2,1-2H3/t17-,21+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=129.744 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 416.493 g/mol
logS: -4.85726
SlogP: 4.1336
Reactive groups: 0
Topological Properties
Globularity: 0.144644
Sterimol/B1: 3.42942
Sterimol/B2: 4.16815
Sterimol/B3: 4.56659
Sterimol/B4: 10.177
Sterimol/L: 15.5184
Surface and Volume Properties
Accessible surface: 662.133
Positive charged surface: 399.568
Negative charged surface: 262.565
Volume: 403.25
Hydrophobic surface: 579.526
Hydrophilic surface: 82.607
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 2
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.