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SIAL-ZINC04552306
MMsINC code: MMs03922527
Type:
Neutral
Formula:
C
2
6
H
3
0
N
4
O
5
SMILES:
O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)Cc1nc[nH]c1)C(C)
C
InChI:
InChI=1/C26H30N4O5/c1-18(2)23(25(32)34-15-19-9-5-3-6-10-19)30-24(31)22(13-21-14-27-17-28-21)29-26(33)35-16-20-11-7-4-8-12-20/h3-12,14,17-18,22-23H,13,15-16H2,1-2H3,(H,27,28)(H,29,33)(H,30,31)/t22-,23-/m1/s1
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Potential Energy
Epot(MMFF94)=110.925 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 478.549 g/mol
logS: -5.27373
SlogP: 3.66417
Reactive groups: 0
Topological Properties
Globularity: 0.0530758
Sterimol/B1: 2.31216
Sterimol/B2: 4.86334
Sterimol/B3: 7.22679
Sterimol/B4: 7.34311
Sterimol/L: 23.2791
Surface and Volume Properties
Accessible surface: 821.32
Positive charged surface: 522.79
Negative charged surface: 298.53
Volume: 460.25
Hydrophobic surface: 625.706
Hydrophilic surface: 195.614
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
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: 0
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Ions/Tautomers related molecules
MMs03922528
SIAL-ZINC04552306