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NCID-ZINC04535752
MMsINC code: MMs02390261
Type:
Neutral
Formula:
C
1
9
H
2
6
N
2
O
5
SMILES:
O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)N1CCCC1C(O)=O
InChI:
InChI=1/C19H26N2O5/c1-3-13(2)16(17(22)21-11-7-10-15(21)18(23)24)20-19(25)26-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-16H,3,7,10-12H2,1-2H3,(H,20,25)(H,23,24)/t13-,15-,16+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=71.9051 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 362.426 g/mol
logS: -3.4686
SlogP: 2.6695
Reactive groups: 0
Topological Properties
Globularity: 0.0849132
Sterimol/B1: 2.11544
Sterimol/B2: 2.25672
Sterimol/B3: 5.59278
Sterimol/B4: 9.17172
Sterimol/L: 17.7362
Surface and Volume Properties
Accessible surface: 634.401
Positive charged surface: 416.177
Negative charged surface: 218.224
Volume: 349.625
Hydrophobic surface: 460.998
Hydrophilic surface: 173.403
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
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
MMs02390262
NCID-ZINC04535752