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NCID-ZINC06006026
MMsINC code: MMs02516033
Type:
Neutral
Formula:
C
1
9
H
2
3
BrN
3
O
9
P
SMILES:
BrC1=CN(C2OC(COP(O)(=O)NC(Cc3ccccc3)C(OC)=O)C(O)C2)C(=O)NC1=
O
InChI:
InChI=1/C19H23BrN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14+,15+,16+/m0/s1
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Potential Energy
Epot(MMFF94)=44.7321 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 548.283 g/mol
logS: -3.24807
SlogP: -0.22003
Reactive groups: 0
Topological Properties
Globularity: 0.0876848
Sterimol/B1: 2.70268
Sterimol/B2: 3.465
Sterimol/B3: 5.08409
Sterimol/B4: 7.70608
Sterimol/L: 18.1541
Surface and Volume Properties
Accessible surface: 690.356
Positive charged surface: 372.902
Negative charged surface: 317.454
Volume: 420.625
Hydrophobic surface: 474.964
Hydrophilic surface: 215.392
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 8
Acid groups: 0
Basic groups: 0
Chiral centers: 5
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.