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CHEMSTAR-ZINC04017026
MMsINC code: MMs01087854
Type:
Neutral
Formula:
C
2
1
H
3
3
N
3
O
5
SMILES:
O(Cc1ccccc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(CC(C)C)C(=O)N
InChI:
InChI=1/C21H33N3O5/c1-14(2)11-16(18(22)25)23-19(26)17(24-20(27)29-21(3,4)5)13-28-12-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3,(H2,22,25)(H,23,26)(H,24,27)/t16-,17-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=95.529 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 407.511 g/mol
logS: -4.74265
SlogP: 2.3791
Reactive groups: 0
Topological Properties
Globularity: 0.116853
Sterimol/B1: 2.81354
Sterimol/B2: 4.72429
Sterimol/B3: 6.6062
Sterimol/B4: 9.69409
Sterimol/L: 17.012
Surface and Volume Properties
Accessible surface: 739.244
Positive charged surface: 500.769
Negative charged surface: 238.475
Volume: 406.5
Hydrophobic surface: 494.228
Hydrophilic surface: 245.016
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.