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NCID-ZINC06041844
MMsINC code: MMs02520003
Type:
Neutral
Formula:
C
2
5
H
2
8
ClFN
3
O
9
P
SMILES:
ClCCCCN(P(OCC1=CC(=O)c2c(cccc2)C1=O)(OCC1OC(N2C=C(F)C(=O)NC2
=O)CC1O)=O)C
InChI:
InChI=1/C25H28ClFN3O9P/c1-29(9-5-4-8-26)40(36,37-13-15-10-19(31)16-6-2-3-7-17(16)23(15)33)38-14-21-20(32)11-22(39-21)30-12-18(27)24(34)28-25(30)35/h2-3,6-7,10,12,20-22,32H,4-5,8-9,11,13-14H2,1H3,(H,28,34,35)/t20-,21-,22-,40-/m1/s1
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=34.3218 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 599.936 g/mol
logS: -4.89868
SlogP: 1.9614
Reactive groups: 1
Topological Properties
Globularity: 0.15957
Sterimol/B1: 2.41475
Sterimol/B2: 6.46963
Sterimol/B3: 6.74672
Sterimol/B4: 8.56259
Sterimol/L: 20.7467
Surface and Volume Properties
Accessible surface: 880.189
Positive charged surface: 496.548
Negative charged surface: 383.642
Volume: 497.25
Hydrophobic surface: 527.621
Hydrophilic surface: 352.568
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 9
Acid groups: 0
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.