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NCID-ZINC05706743
MMsINC code: MMs02487474
Type:
Neutral
Formula:
C
2
2
H
2
5
N
3
O
5
SMILES:
Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)N1CCCC1C(=O)N
InChI:
InChI=1/C22H25N3O5/c23-20(27)19-7-4-12-25(19)21(28)18(13-15-8-10-17(26)11-9-15)24-22(29)30-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19,26H,4,7,12-14H2,(H2,23,27)(H,24,29)/t18-,19+/m1/s1
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Drug Similarity
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Potential Energy
Epot(MMFF94)=83.7887 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 411.458 g/mol
logS: -3.97277
SlogP: 1.97237
Reactive groups: 0
Topological Properties
Globularity: 0.0673203
Sterimol/B1: 3.49584
Sterimol/B2: 3.69025
Sterimol/B3: 4.53642
Sterimol/B4: 10.4406
Sterimol/L: 17.3452
Surface and Volume Properties
Accessible surface: 704.51
Positive charged surface: 443.07
Negative charged surface: 261.44
Volume: 390.375
Hydrophobic surface: 500.86
Hydrophilic surface: 203.65
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
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.