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PHARMEK-ZINC01859106
MMsINC code: MMs02623266
Type:
Neutral
Formula:
C
3
4
H
3
5
FN
2
O
5
SMILES:
Fc1ccc(cc1)C1CC(=O)C2=C(Nc3c(N(C(=O)CCC(O)=O)C2c2ccc(OCCCCC)
cc2)cccc3)C1
InChI:
InChI=1/C34H35FN2O5/c1-2-3-6-19-42-26-15-11-23(12-16-26)34-33-28(20-24(21-30(33)38)22-9-13-25(35)14-10-22)36-27-7-4-5-8-29(27)37(34)31(39)17-18-32(40)41/h4-5,7-16,24,34,36H,2-3,6,17-21H2,1H3,(H,40,41)/t24-,34+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=151.942 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 570.661 g/mol
logS: -7.38756
SlogP: 7.2556
Reactive groups: 1
Topological Properties
Globularity: 0.14179
Sterimol/B1: 4.59393
Sterimol/B2: 6.52767
Sterimol/B3: 8.46816
Sterimol/B4: 10.66
Sterimol/L: 19.4082
Surface and Volume Properties
Accessible surface: 898.825
Positive charged surface: 574.833
Negative charged surface: 323.991
Volume: 543
Hydrophobic surface: 702.833
Hydrophilic surface: 195.992
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs02623267
PHARMEK-ZINC01859106