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PEPTECH-ZINC04222927
MMsINC code: MMs02616961
Type:
Neutral
Formula:
C
1
6
H
2
2
N
2
O
4
SMILES:
O(C(C)(C)C)C(=O)N1CCCC1(Cc1cccnc1)C(O)=O
InChI:
InChI=1/C16H22N2O4/c1-15(2,3)22-14(21)18-9-5-7-16(18,13(19)20)10-12-6-4-8-17-11-12/h4,6,8,11H,5,7,9-10H2,1-3H3,(H,19,20)/t16-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=81.8994 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 306.362 g/mol
logS: -1.83502
SlogP: 2.47837
Reactive groups: 0
Topological Properties
Globularity: 0.231755
Sterimol/B1: 2.62513
Sterimol/B2: 4.84972
Sterimol/B3: 5.30378
Sterimol/B4: 6.3823
Sterimol/L: 12.1105
Surface and Volume Properties
Accessible surface: 509.824
Positive charged surface: 358.913
Negative charged surface: 150.911
Volume: 296.375
Hydrophobic surface: 366.989
Hydrophilic surface: 142.835
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 1
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
MMs02616962
PEPTECH-ZINC04222927