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ENAMINE-ZINC04979243
MMsINC code: MMs01571253
Type:
Neutral
Formula:
C
2
5
H
3
0
N
2
O
4
SMILES:
O(C(=O)CNC(=O)c1ccc(cc1)-c1ccccc1)CC(=O)NC1CCCC(C)C1C
InChI:
InChI=1/C25H30N2O4/c1-17-7-6-10-22(18(17)2)27-23(28)16-31-24(29)15-26-25(30)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-5,8-9,11-14,17-18,22H,6-7,10,15-16H2,1-2H3,(H,26,30)(H,27,28)/t17-,18-,22-/m1/s1
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Potential Energy
Epot(MMFF94)=112.513 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 422.525 g/mol
logS: -6.72626
SlogP: 3.5675
Reactive groups: 1
Topological Properties
Globularity: 0.0186259
Sterimol/B1: 2.45202
Sterimol/B2: 4.37966
Sterimol/B3: 5.21306
Sterimol/B4: 5.25382
Sterimol/L: 25.0948
Surface and Volume Properties
Accessible surface: 755.69
Positive charged surface: 461.179
Negative charged surface: 284.293
Volume: 416.625
Hydrophobic surface: 586.426
Hydrophilic surface: 169.264
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 3
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.