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AURORAFEINCHEMIE-ZINC00533964
MMsINC code: MMs00447342
Type:
Neutral
Formula:
C
1
8
H
2
6
N
2
O
3
SMILES:
O(C(=O)C(NC(=O)NC1CCCCC1C)Cc1ccccc1)C
InChI:
InChI=1/C18H26N2O3/c1-13-8-6-7-11-15(13)19-18(22)20-16(17(21)23-2)12-14-9-4-3-5-10-14/h3-5,9-10,13,15-16H,6-8,11-12H2,1-2H3,(H2,19,20,22)/t13-,15+,16-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=33.6994 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 318.417 g/mol
logS: -3.51478
SlogP: 2.64857
Reactive groups: 1
Topological Properties
Globularity: 0.115369
Sterimol/B1: 2.80273
Sterimol/B2: 3.74275
Sterimol/B3: 4.59972
Sterimol/B4: 9.13831
Sterimol/L: 13.2942
Surface and Volume Properties
Accessible surface: 589.579
Positive charged surface: 417.32
Negative charged surface: 172.259
Volume: 323.75
Hydrophobic surface: 511.676
Hydrophilic surface: 77.903
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
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.